Input buildinfo: https://buildinfos.debian.net/buildinfo-pool/p/pycifrw/pycifrw_4.4.4-1_amd64.buildinfo Use metasnap for getting required timestamps New buildinfo file: /tmp/pycifrw-4.4.4-13rd04zbp/pycifrw_4.4.4-1_amd64.buildinfo Get source package info: pycifrw=4.4.4-1 Source URL: http://snapshot.notset.fr/mr/package/pycifrw/4.4.4-1/srcfiles?fileinfo=1 env -i PATH=/usr/sbin:/usr/bin:/sbin:/bin TMPDIR=/tmp mmdebstrap --arch=amd64 --include=autoconf=2.71-2 automake=1:1.16.5-1.1 autopoint=0.21-4 autotools-dev=20180224.1+nmu1 base-files=12 base-passwd=3.5.52 bash=5.1-5+b1 binutils=2.37-10 binutils-common=2.37-10 binutils-x86-64-linux-gnu=2.37-10 bsdextrautils=2.37.2-4 bsdutils=1:2.37.2-4 build-essential=12.9 bzip2=1.0.8-5 coreutils=8.32-4.1 cpp=4:11.2.0-2 cpp-11=11.2.0-12 dash=0.5.11+git20210903+057cd650a4ed-3 debconf=1.5.79 debhelper=13.5.2 debianutils=5.5-1 dh-autoreconf=20 dh-python=5.20211214 dh-strip-nondeterminism=1.12.1-1 diffutils=1:3.7-5 dpkg=1.21.1 dpkg-dev=1.21.1 dwz=0.14-1 file=1:5.41-2 findutils=4.8.0-1 g++=4:11.2.0-2 g++-11=11.2.0-12 gawk=1:5.1.0-1 gcc=4:11.2.0-2 gcc-11=11.2.0-12 gcc-11-base=11.2.0-12 gettext=0.21-4 gettext-base=0.21-4 grep=3.7-1 groff-base=1.22.4-7 gzip=1.10-4 hostname=3.23 iconx=9.4.3-7 init-system-helpers=1.61 intltool-debian=0.35.0+20060710.5 libacl1=2.3.1-1 libarchive-zip-perl=1.68-1 libasan6=11.2.0-12 libatomic1=11.2.0-12 libattr1=1:2.5.1-1 libaudit-common=1:3.0.6-1 libaudit1=1:3.0.6-1+b1 libbinutils=2.37-10 libblas3=3.10.0-1 libblkid1=2.37.2-4 libbsd0=0.11.3-1 libbz2-1.0=1.0.8-5 libc-bin=2.33-1 libc-dev-bin=2.33-1 libc6=2.33-1 libc6-dev=2.33-1 libcap-ng0=0.7.9-2.2+b1 libcap2=1:2.44-1 libcc1-0=11.2.0-12 libcom-err2=1.46.4-1 libcrypt-dev=1:4.4.26-1 libcrypt1=1:4.4.26-1 libctf-nobfd0=2.37-10 libctf0=2.37-10 libdb5.3=5.3.28+dfsg1-0.8 libdebconfclient0=0.261 libdebhelper-perl=13.5.2 libdpkg-perl=1.21.1 libedit2=3.1-20210910-1 libelf1=0.186-1 libexpat1=2.4.1-3 libexpat1-dev=2.4.1-3 libffi8=3.4.2-3 libfile-stripnondeterminism-perl=1.12.1-1 libgcc-11-dev=11.2.0-12 libgcc-s1=11.2.0-12 libgcrypt20=1.9.4-5 libgdbm-compat4=1.22-1 libgdbm6=1.22-1 libgfortran5=11.2.0-12 libgmp10=2:6.2.1+dfsg-3 libgomp1=11.2.0-12 libgpg-error0=1.42-3 libgssapi-krb5-2=1.18.3-7 libicu67=67.1-7 libisl23=0.24-2 libitm1=11.2.0-12 libjs-jquery=3.5.1+dfsg+~3.5.5-8 libjs-sphinxdoc=4.3.1-2 libjs-underscore=1.9.1~dfsg-4 libk5crypto3=1.18.3-7 libkeyutils1=1.6.1-2 libkrb5-3=1.18.3-7 libkrb5support0=1.18.3-7 liblapack3=3.10.0-1 liblsan0=11.2.0-12 liblz4-1=1.9.3-2 liblzma5=5.2.5-2 libmagic-mgc=1:5.41-2 libmagic1=1:5.41-2 libmd0=1.0.4-1 libmount1=2.37.2-4 libmpc3=1.2.1-1 libmpdec3=2.5.1-2 libmpfr6=4.1.0-3 libncursesw6=6.3-1 libnsl-dev=1.3.0-2 libnsl2=1.3.0-2 libpam-modules=1.4.0-11 libpam-modules-bin=1.4.0-11 libpam-runtime=1.4.0-11 libpam0g=1.4.0-11 libpcre2-8-0=10.39-3 libpcre3=2:8.39-13 libperl5.32=5.32.1-6 libpipeline1=1.5.4-1 libpython3-all-dev=3.9.8-1 libpython3-dev=3.9.8-1 libpython3-stdlib=3.9.8-1 libpython3.10=3.10.1-1 libpython3.10-dev=3.10.1-1 libpython3.10-minimal=3.10.1-1 libpython3.10-stdlib=3.10.1-1 libpython3.9=3.9.9-1 libpython3.9-dev=3.9.9-1 libpython3.9-minimal=3.9.9-1 libpython3.9-stdlib=3.9.9-1 libquadmath0=11.2.0-12 libreadline8=8.1-2 libseccomp2=2.5.3-2 libselinux1=3.3-1+b1 libsigsegv2=2.13-1 libsmartcols1=2.37.2-4 libsqlite3-0=3.36.0-2 libssl1.1=1.1.1l-1 libstdc++-11-dev=11.2.0-12 libstdc++6=11.2.0-12 libsub-override-perl=0.09-2 libsystemd0=249.7-1 libtinfo6=6.3-1 libtirpc-common=1.3.2-2 libtirpc-dev=1.3.2-2 libtirpc3=1.3.2-2 libtool=2.4.6-15 libtsan0=11.2.0-12 libubsan1=11.2.0-12 libuchardet0=0.0.7-1 libudev1=249.7-1 libunistring2=0.9.10-6 libuuid1=2.37.2-4 libx11-6=2:1.7.2-2+b1 libx11-data=2:1.7.2-2 libxau6=1:1.0.9-1 libxcb1=1.14-3 libxdmcp6=1:1.1.2-3 libxml2=2.9.12+dfsg-5+b1 libzstd1=1.4.8+dfsg-3 linux-libc-dev=5.15.5-1 login=1:4.8.1-2 lsb-base=11.1.0 m4=1.4.18-5 make=4.3-4.1 man-db=2.9.4-2 mawk=1.3.4.20200120-2 media-types=4.0.0 ncurses-base=6.3-1 ncurses-bin=6.3-1 noweb=2.12-1 patch=2.7.6-7 perl=5.32.1-6 perl-base=5.32.1-6 perl-modules-5.32=5.32.1-6 po-debconf=1.0.21+nmu1 python3=3.9.8-1 python3-all=3.9.8-1 python3-all-dev=3.9.8-1 python3-dev=3.9.8-1 python3-distutils=3.9.9-3 python3-lib2to3=3.9.9-3 python3-minimal=3.9.8-1 python3-numpy=1:1.21.4-2 python3-pkg-resources=59.6.0-1 python3-ply=3.11-5 python3-setuptools=59.6.0-1 python3.10=3.10.1-1 python3.10-dev=3.10.1-1 python3.10-minimal=3.10.1-1 python3.9=3.9.9-1 python3.9-dev=3.9.9-1 python3.9-minimal=3.9.9-1 readline-common=8.1-2 rpcsvc-proto=1.4.2-4 sed=4.8-1 sensible-utils=0.0.17 sysvinit-utils=3.01-1 tar=1.34+dfsg-1 tex-common=6.17 tzdata=2021e-1 ucf=3.0043 util-linux=2.37.2-4 xz-utils=5.2.5-2 zlib1g=1:1.2.11.dfsg-2 zlib1g-dev=1:1.2.11.dfsg-2 --variant=apt --aptopt=Acquire::Check-Valid-Until "false" --aptopt=Acquire::http::Dl-Limit "1000"; --aptopt=Acquire::https::Dl-Limit "1000"; --aptopt=Acquire::Retries "5"; --aptopt=APT::Get::allow-downgrades "true"; --keyring=/usr/share/keyrings/ --essential-hook=chroot "$1" sh -c "apt-get --yes install fakeroot util-linux" --essential-hook=copy-in /usr/share/keyrings/debian-archive-bullseye-automatic.gpg /usr/share/keyrings/debian-archive-bullseye-security-automatic.gpg /usr/share/keyrings/debian-archive-bullseye-stable.gpg /usr/share/keyrings/debian-archive-buster-automatic.gpg /usr/share/keyrings/debian-archive-buster-security-automatic.gpg /usr/share/keyrings/debian-archive-buster-stable.gpg /usr/share/keyrings/debian-archive-keyring.gpg /usr/share/keyrings/debian-archive-removed-keys.gpg /usr/share/keyrings/debian-archive-stretch-automatic.gpg /usr/share/keyrings/debian-archive-stretch-security-automatic.gpg /usr/share/keyrings/debian-archive-stretch-stable.gpg /usr/share/keyrings/debian-ports-archive-keyring-removed.gpg /usr/share/keyrings/debian-ports-archive-keyring.gpg /usr/share/keyrings/debian-keyring.gpg /etc/apt/trusted.gpg.d/ --essential-hook=chroot "$1" sh -c "rm /etc/apt/sources.list && echo 'deb http://snapshot.notset.fr/archive/debian/20211218T031014Z/ bookworm main deb-src http://snapshot.notset.fr/archive/debian/20211218T031014Z/ bookworm main deb http://snapshot.notset.fr/archive/debian/20211216T085418Z/ unstable main' >> /etc/apt/sources.list && apt-get update" --customize-hook=chroot "$1" useradd --no-create-home -d /nonexistent -p "" builduser -s /bin/bash --customize-hook=chroot "$1" env sh -c "apt-get source --only-source -d pycifrw=4.4.4-1 && mkdir -p /build/pycifrw-4znSu5 && dpkg-source --no-check -x /*.dsc /build/pycifrw-4znSu5/pycifrw-4.4.4 && chown -R builduser:builduser /build/pycifrw-4znSu5" --customize-hook=chroot "$1" env --unset=TMPDIR runuser builduser -c "cd /build/pycifrw-4znSu5/pycifrw-4.4.4 && env DEB_BUILD_OPTIONS="parallel=4" LC_ALL="C.UTF-8" LC_COLLATE="C.UTF-8" SOURCE_DATE_EPOCH="1639637584" dpkg-buildpackage -uc -a amd64 --build=any" --customize-hook=sync-out /build/pycifrw-4znSu5 /tmp/pycifrw-4.4.4-13rd04zbp bookworm /dev/null deb http://snapshot.notset.fr/archive/debian/20211216T085418Z unstable main I: automatically chosen mode: root I: chroot architecture amd64 is equal to the host's architecture I: automatically chosen format: tar I: using /tmp/mmdebstrap.GH9LLTTw0V as tempdir I: running apt-get update... I: downloading packages with apt... I: extracting archives... I: installing essential packages... I: running --essential-hook in shell: sh -c 'chroot "$1" sh -c "apt-get --yes install fakeroot util-linux"' exec /tmp/mmdebstrap.GH9LLTTw0V Reading package lists... Building dependency tree... util-linux is already the newest version (2.37.2-4). The following NEW packages will be installed: fakeroot libfakeroot 0 upgraded, 2 newly installed, 0 to remove and 0 not upgraded. Need to get 134 kB of archives. After this operation, 397 kB of additional disk space will be used. Get:1 http://snapshot.notset.fr/archive/debian/20211216T085418Z unstable/main amd64 libfakeroot amd64 1.26-1 [47.3 kB] Get:2 http://snapshot.notset.fr/archive/debian/20211216T085418Z unstable/main amd64 fakeroot amd64 1.26-1 [87.1 kB] debconf: delaying package configuration, since apt-utils is not installed Fetched 134 kB in 0s (1043 kB/s) Selecting previously unselected package libfakeroot:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 4680 files and directories currently installed.) Preparing to unpack .../libfakeroot_1.26-1_amd64.deb ... Unpacking libfakeroot:amd64 (1.26-1) ... Selecting previously unselected package fakeroot. Preparing to unpack .../fakeroot_1.26-1_amd64.deb ... Unpacking fakeroot (1.26-1) ... Setting up libfakeroot:amd64 (1.26-1) ... Setting up fakeroot (1.26-1) ... update-alternatives: using /usr/bin/fakeroot-sysv to provide /usr/bin/fakeroot (fakeroot) in auto mode Processing triggers for libc-bin (2.33-1) ... I: running special hook: copy-in /usr/share/keyrings/debian-archive-bullseye-automatic.gpg /usr/share/keyrings/debian-archive-bullseye-security-automatic.gpg /usr/share/keyrings/debian-archive-bullseye-stable.gpg /usr/share/keyrings/debian-archive-buster-automatic.gpg /usr/share/keyrings/debian-archive-buster-security-automatic.gpg /usr/share/keyrings/debian-archive-buster-stable.gpg /usr/share/keyrings/debian-archive-keyring.gpg /usr/share/keyrings/debian-archive-removed-keys.gpg /usr/share/keyrings/debian-archive-stretch-automatic.gpg /usr/share/keyrings/debian-archive-stretch-security-automatic.gpg /usr/share/keyrings/debian-archive-stretch-stable.gpg /usr/share/keyrings/debian-ports-archive-keyring-removed.gpg /usr/share/keyrings/debian-ports-archive-keyring.gpg /usr/share/keyrings/debian-keyring.gpg /etc/apt/trusted.gpg.d/ I: running --essential-hook in shell: sh -c 'chroot "$1" sh -c "rm /etc/apt/sources.list && echo 'deb http://snapshot.notset.fr/archive/debian/20211218T031014Z/ bookworm main deb-src http://snapshot.notset.fr/archive/debian/20211218T031014Z/ bookworm main deb http://snapshot.notset.fr/archive/debian/20211216T085418Z/ unstable main' >> /etc/apt/sources.list && apt-get update"' exec /tmp/mmdebstrap.GH9LLTTw0V Get:1 http://snapshot.notset.fr/archive/debian/20211218T031014Z bookworm InRelease [129 kB] Hit:2 http://snapshot.notset.fr/archive/debian/20211216T085418Z unstable InRelease Ign:3 http://snapshot.notset.fr/archive/debian/20211218T031014Z bookworm/main Sources Ign:4 http://snapshot.notset.fr/archive/debian/20211218T031014Z bookworm/main amd64 Packages Ign:3 http://snapshot.notset.fr/archive/debian/20211218T031014Z bookworm/main Sources Ign:4 http://snapshot.notset.fr/archive/debian/20211218T031014Z bookworm/main amd64 Packages Ign:3 http://snapshot.notset.fr/archive/debian/20211218T031014Z bookworm/main Sources Ign:4 http://snapshot.notset.fr/archive/debian/20211218T031014Z bookworm/main amd64 Packages Get:3 http://snapshot.notset.fr/archive/debian/20211218T031014Z bookworm/main Sources [11.8 MB] Get:4 http://snapshot.notset.fr/archive/debian/20211218T031014Z bookworm/main amd64 Packages [11.2 MB] Fetched 23.1 MB in 20s (1181 kB/s) Reading package lists... I: installing remaining packages inside the chroot... I: running --customize-hook in shell: sh -c 'chroot "$1" useradd --no-create-home -d /nonexistent -p "" builduser -s /bin/bash' exec /tmp/mmdebstrap.GH9LLTTw0V I: running --customize-hook in shell: sh -c 'chroot "$1" env sh -c "apt-get source --only-source -d pycifrw=4.4.4-1 && mkdir -p /build/pycifrw-4znSu5 && dpkg-source --no-check -x /*.dsc /build/pycifrw-4znSu5/pycifrw-4.4.4 && chown -R builduser:builduser /build/pycifrw-4znSu5"' exec /tmp/mmdebstrap.GH9LLTTw0V Reading package lists... NOTICE: 'pycifrw' packaging is maintained in the 'Git' version control system at: https://salsa.debian.org/python-team/packages/pycifrw.git Please use: git clone https://salsa.debian.org/python-team/packages/pycifrw.git to retrieve the latest (possibly unreleased) updates to the package. Need to get 1505 kB of source archives. Get:1 http://snapshot.notset.fr/archive/debian/20211218T031014Z bookworm/main pycifrw 4.4.4-1 (dsc) [2123 B] Get:2 http://snapshot.notset.fr/archive/debian/20211218T031014Z bookworm/main pycifrw 4.4.4-1 (tar) [1499 kB] Get:3 http://snapshot.notset.fr/archive/debian/20211218T031014Z bookworm/main pycifrw 4.4.4-1 (diff) [3804 B] Fetched 1505 kB in 1s (1263 kB/s) Download complete and in download only mode W: Download is performed unsandboxed as root as file 'pycifrw_4.4.4-1.dsc' couldn't be accessed by user '_apt'. - pkgAcquire::Run (13: Permission denied) dpkg-source: info: extracting pycifrw in /build/pycifrw-4znSu5/pycifrw-4.4.4 dpkg-source: info: unpacking pycifrw_4.4.4.orig.tar.xz dpkg-source: info: unpacking pycifrw_4.4.4-1.debian.tar.xz I: running --customize-hook in shell: sh -c 'chroot "$1" env --unset=TMPDIR runuser builduser -c "cd /build/pycifrw-4znSu5/pycifrw-4.4.4 && env DEB_BUILD_OPTIONS="parallel=4" LC_ALL="C.UTF-8" LC_COLLATE="C.UTF-8" SOURCE_DATE_EPOCH="1639637584" dpkg-buildpackage -uc -a amd64 --build=any"' exec /tmp/mmdebstrap.GH9LLTTw0V dpkg-buildpackage: info: source package pycifrw dpkg-buildpackage: info: source version 4.4.4-1 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Andrius Merkys dpkg-source --before-build . dpkg-buildpackage: info: host architecture amd64 dpkg-source: info: using options from pycifrw-4.4.4/debian/source/options: --extend-diff-ignore=^[^/]*[.]egg-info/ fakeroot debian/rules clean dh clean --with python3 --buildsystem=pybuild debian/rules override_dh_auto_clean make[1]: Entering directory '/build/pycifrw-4znSu5/pycifrw-4.4.4' dh_auto_clean I: pybuild base:237: python3.10 setup.py clean running clean removing '/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build' (and everything under it) 'build/bdist.linux-x86_64' does not exist -- can't clean it 'build/scripts-3.10' does not exist -- can't clean it I: pybuild base:237: python3.9 setup.py clean running clean removing '/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build' (and everything under it) 'build/bdist.linux-x86_64' does not exist -- can't clean it 'build/scripts-3.9' does not exist -- can't clean it rm -rf PyCifRW.egg-info make[1]: Leaving directory '/build/pycifrw-4znSu5/pycifrw-4.4.4' dh_autoreconf_clean -O--buildsystem=pybuild dh_clean -O--buildsystem=pybuild debian/rules build-arch dh build-arch --with python3 --buildsystem=pybuild dh_update_autotools_config -a -O--buildsystem=pybuild dh_autoreconf -a -O--buildsystem=pybuild dh_auto_configure -a -O--buildsystem=pybuild I: pybuild base:237: python3.10 setup.py config running config I: pybuild base:237: python3.9 setup.py config running config debian/rules override_dh_auto_build make[1]: Entering directory '/build/pycifrw-4znSu5/pycifrw-4.4.4' /usr/bin/make --directory src PYTHON=python3 make[2]: Entering directory '/build/pycifrw-4znSu5/pycifrw-4.4.4/src' notangle CifFile_module.nw > CifFile_module.py notangle StarFile.nw > StarFile.py notangle -RSTAR2_syntax YappsStarParser.nw > YappsStarParser_STAR2.g PYTHONPATH=. python3 ./yapps3/yapps2.py YappsStarParser_STAR2.g notangle -R1.1_syntax YappsStarParser.nw > YappsStarParser_1_1.g PYTHONPATH=. python3 ./yapps3/yapps2.py YappsStarParser_1_1.g notangle -R1.0_syntax YappsStarParser.nw > YappsStarParser_1_0.g PYTHONPATH=. python3 ./yapps3/yapps2.py YappsStarParser_1_0.g notangle -RTypeContents_syntax TypeContentsParser.nw > TypeContentsParser.g PYTHONPATH=. python3 ./yapps3/yapps2.py TypeContentsParser.g notangle -RCIF2_syntax YappsStarParser.nw > YappsStarParser_2_0.g PYTHONPATH=. python3 ./yapps3/yapps2.py YappsStarParser_2_0.g noweave -html -index -filter l2h CifFile_module.nw > CifFile.html noweave -html -index -filter l2h StarFile.nw > StarFile.html noweave -html -index -filter l2h YappsStarParser.nw > YappsStarParser.html noweave -html -index -filter l2h TypeContentsParser.nw > TypeContentsParser.html make[2]: Leaving directory '/build/pycifrw-4znSu5/pycifrw-4.4.4/src' /usr/bin/make --directory src/drel make[2]: Entering directory '/build/pycifrw-4znSu5/pycifrw-4.4.4/src/drel' notangle py_from_ast.nw > py_from_ast.py notangle drel_runtime.nw > drel_runtime.py make[2]: Leaving directory '/build/pycifrw-4znSu5/pycifrw-4.4.4/src/drel' dh_auto_build I: pybuild base:237: /usr/bin/python3.10 setup.py build running build running build_py creating /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile copying src/__init__.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile copying src/CifFile_module.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile copying src/yapps3_compiled_rt.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile copying src/YappsStarParser_1_1.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile copying src/YappsStarParser_1_0.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile copying src/YappsStarParser_STAR2.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile copying src/YappsStarParser_2_0.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile copying src/StarFile.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile copying src/TypeContentsParser.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile creating /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel copying src/drel/__init__.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel copying src/drel/drel_ast_yacc.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel copying src/drel/drel_lex.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel copying src/drel/py_from_ast.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel copying src/drel/drel_runtime.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel running build_ext building 'CifFile.StarScan' extension creating build creating build/temp.linux-x86_64-3.10 creating build/temp.linux-x86_64-3.10/src creating build/temp.linux-x86_64-3.10/src/lib x86_64-linux-gnu-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -ffile-prefix-map=/build/pycifrw-4znSu5/pycifrw-4.4.4=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -I/usr/include/python3.10 -c src/lib/lex.yy.c -o build/temp.linux-x86_64-3.10/src/lib/lex.yy.o star.l: In function ‘star_scanner’: star.l:111:26: warning: suggest parentheses around assignment used as truth value [-Wparentheses] lex.yy.c:195:36: warning: comparison of integer expressions of different signedness: ‘int’ and ‘yy_size_t’ {aka ‘long unsigned int’} [-Wsign-compare] lex.yy.c:213:9: note: in expansion of macro ‘YY_LESS_LINENO’ star.l:117:24: note: in expansion of macro ‘yyless’ star.l:136:26: warning: suggest parentheses around assignment used as truth value [-Wparentheses] lex.yy.c:195:36: warning: comparison of integer expressions of different signedness: ‘int’ and ‘yy_size_t’ {aka ‘long unsigned int’} [-Wsign-compare] lex.yy.c:213:9: note: in expansion of macro ‘YY_LESS_LINENO’ star.l:142:24: note: in expansion of macro ‘yyless’ At top level: lex.yy.c:1394:16: warning: ‘input’ defined but not used [-Wunused-function] lex.yy.c:1349:17: warning: ‘yyunput’ defined but not used [-Wunused-function] x86_64-linux-gnu-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -ffile-prefix-map=/build/pycifrw-4znSu5/pycifrw-4.4.4=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -I/usr/include/python3.10 -c src/lib/py_star_scan.c -o build/temp.linux-x86_64-3.10/src/lib/py_star_scan.o src/lib/py_star_scan.c: In function ‘get_input’: src/lib/py_star_scan.c:69:15: warning: assignment discards ‘const’ qualifier from pointer target type [-Wdiscarded-qualifiers] 69 | input_string = PyUnicode_AsUTF8(str_arg); | ^ src/lib/py_star_scan.c:76:10: warning: comparison of integer expressions of different signedness: ‘int’ and ‘size_t’ {aka ‘long unsigned int’} [-Wsign-compare] 76 | for(i=0;i /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile copying src/CifFile_module.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile copying src/yapps3_compiled_rt.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile copying src/YappsStarParser_1_1.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile copying src/YappsStarParser_1_0.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile copying src/YappsStarParser_STAR2.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile copying src/YappsStarParser_2_0.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile copying src/StarFile.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile copying src/TypeContentsParser.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile creating /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel copying src/drel/__init__.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel copying src/drel/drel_ast_yacc.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel copying src/drel/drel_lex.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel copying src/drel/py_from_ast.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel copying src/drel/drel_runtime.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel running build_ext building 'CifFile.StarScan' extension creating build/temp.linux-x86_64-3.9 creating build/temp.linux-x86_64-3.9/src creating build/temp.linux-x86_64-3.9/src/lib x86_64-linux-gnu-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -ffile-prefix-map=/build/pycifrw-4znSu5/pycifrw-4.4.4=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -I/usr/include/python3.9 -c src/lib/lex.yy.c -o build/temp.linux-x86_64-3.9/src/lib/lex.yy.o star.l: In function ‘star_scanner’: star.l:111:26: warning: suggest parentheses around assignment used as truth value [-Wparentheses] lex.yy.c:195:36: warning: comparison of integer expressions of different signedness: ‘int’ and ‘yy_size_t’ {aka ‘long unsigned int’} [-Wsign-compare] lex.yy.c:213:9: note: in expansion of macro ‘YY_LESS_LINENO’ star.l:117:24: note: in expansion of macro ‘yyless’ star.l:136:26: warning: suggest parentheses around assignment used as truth value [-Wparentheses] lex.yy.c:195:36: warning: comparison of integer expressions of different signedness: ‘int’ and ‘yy_size_t’ {aka ‘long unsigned int’} [-Wsign-compare] lex.yy.c:213:9: note: in expansion of macro ‘YY_LESS_LINENO’ star.l:142:24: note: in expansion of macro ‘yyless’ At top level: lex.yy.c:1394:16: warning: ‘input’ defined but not used [-Wunused-function] lex.yy.c:1349:17: warning: ‘yyunput’ defined but not used [-Wunused-function] x86_64-linux-gnu-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -ffile-prefix-map=/build/pycifrw-4znSu5/pycifrw-4.4.4=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -I/usr/include/python3.9 -c src/lib/py_star_scan.c -o build/temp.linux-x86_64-3.9/src/lib/py_star_scan.o src/lib/py_star_scan.c: In function ‘get_input’: src/lib/py_star_scan.c:69:15: warning: assignment discards ‘const’ qualifier from pointer target type [-Wdiscarded-qualifiers] 69 | input_string = PyUnicode_AsUTF8(str_arg); | ^ src/lib/py_star_scan.c:76:10: warning: comparison of integer expressions of different signedness: ‘int’ and ‘size_t’ {aka ‘long unsigned int’} [-Wsign-compare] 76 | for(i=0;i src /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py:356: SyntaxWarning: "is not" with a literal. Did you mean "!="? if do_imports is not 'No': testAddIndent (TestPyCIFRW.BasicUtilitiesTestCase) Test insertion of a line prefix ... /build/pycifrw-4znSu5/pycifrw-4.4.4/TestPyCIFRW.py:103: DeprecationWarning: Please use assertTrue instead. self.failUnless(outstring == "abc>\\\nabc>\nabc>12345\nabc>678910\nabc>\nabc>") ok testCorrectEnding (TestPyCIFRW.BasicUtilitiesTestCase) Make sure that no line feeds are added/removed ... ok testFinalBackslash (TestPyCIFRW.BasicUtilitiesTestCase) Make sure that a single final backslash is removed when unfolding ... ok testFoldingRemoval (TestPyCIFRW.BasicUtilitiesTestCase) Test that we round-trip correctly ... ok testManyLineEndings (TestPyCIFRW.BasicUtilitiesTestCase) Test that empty lines are handled OK ... ok testOptionalBreak (TestPyCIFRW.BasicUtilitiesTestCase) Test that internal whitespace is used to break ... ok testPlainLineFolding (TestPyCIFRW.BasicUtilitiesTestCase) Test that we can fold a line correctly ... ok testPreWrappedFolding (TestPyCIFRW.BasicUtilitiesTestCase) Test that pre-wrapped lines are untouched ... ok testPrefixAndFold (TestPyCIFRW.BasicUtilitiesTestCase) Test reversible folding and indenting ... ok testRemoveIndent (TestPyCIFRW.BasicUtilitiesTestCase) Test removal of a line prefix ... ok testReverseIndent (TestPyCIFRW.BasicUtilitiesTestCase) Test reversible indentation of line ... ok testStarList (TestPyCIFRW.BasicUtilitiesTestCase) Test that starlists allow comma-based access ... ok testStringiness (TestPyCIFRW.BasicUtilitiesTestCase) Check that we can detect string-valued items correctly ... ok testTrailingBackslash (TestPyCIFRW.BasicUtilitiesTestCase) Make sure that a trailing backslash is not removed ... ok testTrickyFoldingRemoval (TestPyCIFRW.BasicUtilitiesTestCase) Try to produce a tough string for unfolding ... ok testAddToLoop (TestPyCIFRW.BlockChangeTestCase) Test adding to a loop ... ok testBadAddToLoop (TestPyCIFRW.BlockChangeTestCase) Test incorrect loop addition ... ok testChangeLoop (TestPyCIFRW.BlockChangeTestCase) Test changing pre-existing item in loop ... ok testDataNameCase (TestPyCIFRW.BlockChangeTestCase) Test same name, different case causes error ... ok testFromBlockSet (TestPyCIFRW.BlockChangeTestCase) Test that we can use a CifBlock to set a CifBlock ... ok testFullLoopRemove (TestPyCIFRW.BlockChangeTestCase) Check removal of all loop items ... ok testGetOperation (TestPyCIFRW.BlockChangeTestCase) Test the get mapping call ... ok testLoopRemove (TestPyCIFRW.BlockChangeTestCase) Check item deletion inside loop ... ok testSimpleRemove (TestPyCIFRW.BlockChangeTestCase) Check item deletion outside loop ... ok testBlockName (TestPyCIFRW.BlockNameTestCase) Make sure long block names cause errors ... ok testBlockOverwrite (TestPyCIFRW.BlockNameTestCase) Upper/lower case should be seen as identical ... ok testEmptyBlock (TestPyCIFRW.BlockNameTestCase) Test that empty blocks are not the same object ... ok testOutputOrder (TestPyCIFRW.BlockOutputOrderTestCase) ... /usr/lib/python3.10/unittest/case.py:549: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> method() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testBadNameSet (TestPyCIFRW.BlockRWTestCase) test setting names with bad characters ... ok testBadStringSet (TestPyCIFRW.BlockRWTestCase) test setting values with bad characters ... ok testEmptyString (TestPyCIFRW.BlockRWTestCase) An empty string is, in fact, legal ... ok testMoreBadStrings (TestPyCIFRW.BlockRWTestCase) ... ok testStringSet (TestPyCIFRW.BlockRWTestCase) test string setting ... ok testTooLongLoopSet (TestPyCIFRW.BlockRWTestCase) test setting overlong data names in a loop ... ok testTooLongSet (TestPyCIFRW.BlockRWTestCase) test setting overlong data names ... ok testTupleComplexSet (TestPyCIFRW.BlockRWTestCase) DEPRECATED: Test setting multiple names in loop ... ok testTupleNumberSet (TestPyCIFRW.BlockRWTestCase) Test tuple setting with numbers ... ok testItemEnum (TestPyCIFRW.DDL1TestCase) Test that enumerations are understood ... ok testItemEsd (TestPyCIFRW.DDL1TestCase) Test that non-esd items are not allowed with esds ... ok testItemLooping (TestPyCIFRW.DDL1TestCase) test that list yes/no/both works ... ok testItemRange (TestPyCIFRW.DDL1TestCase) Test that ranges are correctly handled ... ok testItemType (TestPyCIFRW.DDL1TestCase) Test that types are correctly checked and reported ... ok testListReference (TestPyCIFRW.DDL1TestCase) Test that _list_reference is handled correctly ... ok testParentChild (TestPyCIFRW.DDL1TestCase) Test that non-matching values are reported ... ok testReport (TestPyCIFRW.DDL1TestCase) ... ok testUniqueness (TestPyCIFRW.DDL1TestCase) Test that non-unique values are found ... ok testUnknownItem (TestPyCIFRW.DDL1TestCase) Test that an unknown item returns a key error ... ok testMandatory (TestPyCIFRW.DDLmDicTestCase) Test that missing mandatory items are found ... /usr/lib/python3/dist-packages/ply/lex.py:767: DeprecationWarning: Flags not at the start of the expression '(?P(?i)ELS' (truncated) c = re.compile('(?P<%s>%s)' % (fname, _get_regex(f)), self.reflags) /usr/lib/python3/dist-packages/ply/lex.py:505: DeprecationWarning: Flags not at the start of the expression '(?P(\\+\\+=)|' (truncated) lexre = re.compile(regex, reflags) WARNING: Token 'CASE' defined, but not used WARNING: Token 'COMMENT' defined, but not used WARNING: Token 'DEFAULT' defined, but not used WARNING: Token 'ELLIPSIS' defined, but not used WARNING: Token 'ESCAPE_NEWLINE' defined, but not used WARNING: Token 'SWITCH' defined, but not used WARNING: Token 'WHERE' defined, but not used WARNING: There are 7 unused tokens WARNING: Symbol 'exprlist' is unreachable Generating LALR tables WARNING: 14 shift/reduce conflicts /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py:582: ResourceWarning: unclosed file <_io.TextIOWrapper name='/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/parser.out' mode='w' encoding='UTF-8'> parser = yacc.yacc() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testNotMissingKey (TestPyCIFRW.DDLmDicTestCase) Test that a key that should be present is detected ... ok testProhibited (TestPyCIFRW.DDLmDicTestCase) Test that prohibited items are found ... ok testUnKeyed (TestPyCIFRW.DDLmDicTestCase) Test that a missing key is found ... No folding in input string... Converted 12345 678910 to abc>\ abc> abc>12345 abc>678910 abc> abc> Found line folded string for prefixing... Found prefix CIF> "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "CIF>\\\\\nCIF>\nCIF>123456789\\\nCIF>0\\\\\nCIF>\nCIF> r t s\\\nCIF> 345 19\nCIF>\nCIF>life don't\\\nCIF> talk\\\nCIF> to me\\\nCIF> about\\\nCIF> life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" Found prefix abc> Removed indent: '12345\n678910\n\n' No folding in input string... Found prefix cif>< Before indenting: '12345\n678910\n\n' After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' After unindent: '12345\n678910\n\n' numpy data: array(1) loop_ _item_name_1 _item_name#2 _item_%$#3 _address _address2 1 'hello' 15.462 '1 high street' 'Ecuador' 2 'good_bye' -99.34 '2 high street' 'Bolivia' 3 'a space' 10804 '3 high street' 'Colombia' 4 '# 4' 0.0001 '4 high st' 'Mehico' _non_loop_item 'Non loop string item' _number_item 15.65 _planet 'Saturn' _satellite 'Titan' _rings 'True' Before: loop_ _item_name_1 _item_name#2 _item_%$#3 1 'hello' 15.462 2 'good_bye' -99.34 3 'a space' 10804 4 '# 4' 0.0001 _non_loop_item 'Non loop string item' _number_item 15.65 _planet 'Saturn' _satellite 'Titan' _rings 'True' After: loop_ _item_name_1 _item_%$#3 1 15.462 2 -99.34 3 10804 4 0.0001 _non_loop_item 'Non loop string item' _number_item 15.65 _planet 'Saturn' _satellite 'Titan' _rings 'True' cf.standard is None ['testa', 'testb', 'testc', 'testd'] Writing testa, Writing testb, Writing testc, Writing testd, All blocks output. Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. Not matched: [] Validating block global, scope Datablock Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] Validating block ii, scope Datablock cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. DDL_DIC3.11.05 is a DDLm dictionary Import mode All applied to following frames ['_units.code'] COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} Doing full dictionary initialisation Target id: _import.get Found explicit loop category alias: i for import Target id: _dictionary_valid.application DDL_DIC3.11.05 is a DDLm dictionary Import mode All applied to following frames ['_units.code'] COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} Doing full dictionary initialisation Target id: _import.get Found explicit loop category alias: i for import Target id: _dictionary_valid.application {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} DDL_DIC3.11.05 is a DDLm dictionary Import mode All applied to following frames ['_units.code'] COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} Doing full dictionary initialisation Target id: _import.get Found explicit loop category alias: i for import Target id: _dictionary_valid.application DDL_DIC3.11.05 is a DDLm dictionary Import mode All applied to following frames ['_units.code'] COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} ok testUnlooped (TestPyCIFRW.DDLmDicTestCase) Test that unloopable data items are found ... ok testWrongLoop (TestPyCIFRW.DDLmDicTestCase) Test that non-co-loopable data items are found ... ok testHeavyImport (TestPyCIFRW.DDLmImportCase) Test that enumerated types were imported correctly ... Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} Doing full dictionary initialisation Target id: _import.get Found explicit loop category alias: i for import Target id: _dictionary_valid.application DDL_DIC3.11.05 is a DDLm dictionary Import mode All applied to following frames ['_units.code'] COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} Doing full dictionary initialisation Target id: _import.get Found explicit loop category alias: i for import Target id: _dictionary_valid.application DDL_DIC3.11.05 is a DDLm dictionary Import mode All applied to following frames ['_units.code'] COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} Doing full dictionary initialisation Target id: _import.get Found explicit loop category alias: i for import Target id: _dictionary_valid.application CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} CIF_CORE3.0.06 is a DDLm dictionary Import mode contents applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] Importing following frames in mode contents [('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}])] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode contents applied to following frames [] Importing following frames in mode contents [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode contents applied to following frames [] Importing following frames in mode contents [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} ok testLightFullImport (TestPyCIFRW.DDLmImportCase) Test that we properly import nested dictionaries ... Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} CIF_CORE3.0.06 is a DDLm dictionary Import mode contents applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] Importing following frames in mode contents [('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}])] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode contents applied to following frames [] Importing following frames in mode contents [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode contents applied to following frames [] Importing following frames in mode contents [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} CIF_MER2.4 is a DDLm dictionary Import mode Full applied to following frames ['pd_group'] Importing following frames in mode Full [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] CIF_CORE3.0.06 is a DDLm dictionary Import mode Full applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] Importing following frames in mode Full [('_geom_angle.site_symmetry_1', []), ('_atom_sites_cartn_transform.vec_1', []), ('_atom_type_scat.cromer_mann_a3', []), ('_diffrn_orient_refln.angle_kappa', []), ('_diffrn_refln.counts_bg_2', []), ('_atom_type_scat.cromer_mann_a1', []), ('_cell.angle_beta_su', []), ('_atom_type.atomic_mass', []), ('_cell.angle_gamma', []), ('_atom_sites_cartn_transform.mat_31', []), ('_atom_site.fract_y', []), ('_diffrn_reflns_transf_matrix.31', []), ('_diffrn_refln.counts_bg_1', []), ('_atom_site_aniso.u_22_su', []), ('_diffrn_reflns.limit_h_max', []), ('_atom_site_aniso.b_22', []), ('_exptl_crystal_face.diffr_psi', []), ('_model_site.display_colour', []), ('_geom_angle.atom_site_label_1', []), ('_atom_sites_cartn_transform.mat_23', []), ('_geom_angle.atom_site_label_3', []), ('_atom_sites_fract_transform.vec_2', []), ('_reflns.limit_k_min', []), ('_atom_sites_cartn_transform.vec_3', []), ('_geom_contact.atom_site_label_1', []), ('_atom_site_aniso.u_23', []), ('_diffrn_source.target', []), ('_reflns.limit_l_min', []), ('_atom_site_aniso.b_13_su', []), ('_atom_site_aniso.u_11_su', []), ('_atom_site_aniso.u_13', []), ('_atom_type_scat.cromer_mann_a2', []), ('_atom_site_aniso.b_33', []), ('_diffrn_reflns.limit_l_max', []), ('_atom_site.label_component_4', []), ('_diffrn_reflns.limit_k_max', []), ('_geom_torsion.site_symmetry_2', []), ('_display_colour.blue', []), ('_reflns.limit_l_max', []), ('_diffrn_orient_matrix.ub_13', []), ('_atom_site_aniso.b_11_su', []), ('_cell.angle_beta', []), ('_cell_measurement_refln.index_l', []), ('_atom_type_scat.dispersion_real_cu', []), ('_atom_sites_fract_transform.vec_3', []), ('_geom_torsion.site_symmetry_4', []), ('_reflns.limit_k_max', []), ('_diffrn_refln.angle_kappa', []), ('_geom_torsion.atom_site_label_4', []), ('_exptl_crystal_appearance.hue', []), ('_atom_site_aniso.b_23', []), ('_atom_type_scat.cromer_mann_b3', []), ('_cell.angle_alpha', []), ('_diffrn_orient_refln.angle_theta', []), ('_atom_site.fract_y_su', []), ('_geom_hbond.site_symmetry_a', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_atom_site.cartn_y_su', []), ('_atom_sites_cartn_transform.mat_12', []), ('_geom_contact.site_symmetry_1', []), ('_cell.length_b_su', []), ('_atom_sites_fract_transform.mat_33', []), ('_atom_site.label_component_6', []), ('_atom_site_aniso.b_33_su', []), ('_diffrn_refln.counts_peak', []), ('_atom_site_aniso.b_23_su', []), ('_diffrn_refln.angle_chi', []), ('_geom_hbond.atom_site_label_d', []), ('_diffrn_refln.index_h', []), ('_cell.length_c', []), ('_cell.length_a', []), ('_geom_hbond.atom_site_label_a', []), ('_atom_site_aniso.u_11', []), ('_atom_site.cartn_x_su', []), ('_atom_site_aniso.u_33_su', []), ('_atom_sites_fract_transform.vec_1', []), ('_cell.length_b', []), ('_atom_site.cartn_z_su', []), ('_reflns.limit_h_min', []), ('_diffrn_orient_matrix.ub_32', []), ('_geom_torsion.atom_site_label_2', []), ('_diffrn_reflns.limit_l_min', []), ('_diffrn_reflns_transf_matrix.23', []), ('_atom_sites_fract_transform.mat_32', []), ('_atom_site.fract_z_su', []), ('_atom_site.cartn_z', []), ('_diffrn_refln.angle_psi', []), ('_atom_sites_fract_transform.mat_13', []), ('_reflns.limit_h_max', []), ('_atom_site_aniso.u_33', []), ('_atom_sites_cartn_transform.mat_32', []), ('_atom_type.element_symbol', []), ('_atom_site.label', []), ('_atom_sites_fract_transform.mat_11', []), ('_atom_site_aniso.u_12', []), ('_atom_type.display_colour', []), ('_exptl_crystal_face.index_k', []), ('_atom_site_aniso.u_23_su', []), ('_geom_contact.site_symmetry_2', []), ('_diffrn_reflns.limit_k_min', []), ('_atom_site.label_component_3', []), ('_atom_site_aniso.u_22', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_refln.index_k', []), ('_atom_site.cartn_x', []), ('_geom_bond.site_symmetry_1', []), ('_diffrn_standard_refln.index_l', []), ('_atom_site.label_component_2', []), ('_atom_site.label_component_5', []), ('_diffrn_orient_refln.angle_chi', []), ('_diffrn_refln.counts_total', []), ('_diffrn_orient_matrix.ub_31', []), ('_exptl_crystal_face.index_h', []), ('_diffrn_orient_refln.angle_phi', []), ('_atom_sites_cartn_transform.mat_21', []), ('_diffrn_orient_matrix.ub_22', []), ('_atom_site.fract_x_su', []), ('_geom_bond.site_symmetry_2', []), ('_atom_type_scat.dispersion_real_mo', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_cell.length_a_su', []), ('_atom_type.atomic_number', []), ('_cell.length_c_su', []), ('_atom_sites_cartn_transform.mat_22', []), ('_atom_site_aniso.b_11', []), ('_diffrn_reflns_transf_matrix.33', []), ('_atom_site.fract_z', []), ('_diffrn_orient_matrix.ub_11', []), ('_diffrn_reflns_transf_matrix.32', []), ('_atom_sites_fract_transform.mat_12', []), ('_atom_sites_cartn_transform.mat_13', []), ('_atom_sites_fract_transform.mat_22', []), ('_display_colour.hue', []), ('_diffrn_reflns_transf_matrix.12', []), ('_atom_sites_cartn_transform.mat_33', []), ('_geom_hbond.site_symmetry_d', []), ('_diffrn_reflns.limit_h_min', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_atom_sites_fract_transform.mat_21', []), ('_cell_measurement_refln.index_h', []), ('_diffrn_reflns_transf_matrix.21', []), ('_diffrn_refln.index_l', []), ('_atom_type_scat.cromer_mann_c', []), ('_diffrn_orient_refln.index_h', []), ('_cell.angle_alpha_su', []), ('_atom_type.electron_count', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_sites_fract_transform.mat_31', []), ('_atom_type_scat.cromer_mann_b2', []), ('_refln.index_l', []), ('_exptl_crystal_face.diffr_kappa', []), ('_diffrn_orient_matrix.ub_33', []), ('_exptl_crystal_face.index_l', []), ('_diffrn_refln.angle_omega', []), ('_model_site.symop', []), ('_geom_torsion.site_symmetry_1', []), ('_atom_site_aniso.u_12_su', []), ('_exptl_crystal_face.diffr_chi', []), ('_atom_site_aniso.b_12', []), ('_display_colour.green', []), ('_diffrn_refln.angle_phi', []), ('_space_group.name_h-m_ref', []), ('_geom_hbond.atom_site_label_h', []), ('_diffrn_refln.angle_theta', []), ('_atom_site.cartn_y', []), ('_geom_hbond.site_symmetry_h', []), ('_atom_sites_cartn_transform.mat_11', []), ('_geom_bond.atom_site_label_1', []), ('_exptl_crystal_face.diffr_phi', []), ('_diffrn_orient_refln.angle_omega', []), ('_atom_type_scat.cromer_mann_b4', []), ('_diffrn_reflns_transf_matrix.22', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_atom_site.label_component_0', []), ('_atom_type_scat.cromer_mann_b1', []), ('_diffrn_orient_matrix.ub_21', []), ('_geom_angle.site_symmetry_2', []), ('_atom_site_aniso.b_22_su', []), ('_diffrn_refln.index_k', []), ('_geom_torsion.atom_site_label_3', []), ('_cell_measurement_refln.index_k', []), ('_space_group.name_schoenflies', []), ('_diffrn_orient_refln.index_l', []), ('_atom_type.radius_bond', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_diffrn_standard_refln.index_k', []), ('_atom_site.label_component_1', []), ('_geom_angle.site_symmetry_3', []), ('_refln.index_h', []), ('_geom_contact.atom_site_label_2', []), ('_geom_torsion.site_symmetry_3', []), ('_atom_sites_fract_transform.mat_23', []), ('_diffrn_orient_refln.angle_psi', []), ('_geom_torsion.atom_site_label_1', []), ('_display_colour.red', []), ('_diffrn_orient_refln.index_k', []), ('_geom_bond.atom_site_label_2', []), ('_diffrn_orient_matrix.ub_12', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_site_aniso.b_12_su', []), ('_diffrn_orient_matrix.ub_23', []), ('_diffrn_refln.counts_net', []), ('_diffrn_standard_refln.index_h', []), ('_cell.angle_gamma_su', []), ('_atom_site_aniso.u_13_su', []), ('_atom_site_aniso.b_13', []), ('_diffrn_reflns_transf_matrix.11', []), ('_atom_site.fract_x', []), ('_diffrn_reflns_transf_matrix.13', [])] ok testLightImport (TestPyCIFRW.DDLmImportCase) Test that light importation succeeds ... Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/cif_core_ddlm.dic to cached dictionaries Loopable cats:['pd_block_diffractogram', 'pd_calc', 'refln'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'pd_block_diffractogram': [['_pd_block_diffractogram.id']], 'pd_calc': [['_pd_calc.point_id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']]} CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} CIF_CORE3.0.06 is a DDLm dictionary Import mode contents applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] Importing following frames in mode contents [('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}])] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode contents applied to following frames [] Importing following frames in mode contents [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode contents applied to following frames [] Importing following frames in mode contents [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} ok testRoundTrip (TestPyCIFRW.DDLmTestCase) Test that a DDLm file can be read in, written out and read in again ... ok testTables (TestPyCIFRW.DDLmTestCase) Test that DDLm tables are properly parsed ... ok testTables2 (TestPyCIFRW.DDLmTestCase) Test that a plain table is properly parsed ... ok testTables3 (TestPyCIFRW.DDLmTestCase) Test that a nested structure is properly parsed ... ok testTripleQuote (TestPyCIFRW.DDLmTestCase) Test that triple quoted values are treated correctly ... ok testUnNest (TestPyCIFRW.DDLmTestCase) Test that we can convert a nested save frame STAR2 file to a non-nested file ... /usr/lib/python3.10/unittest/case.py:549: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> method() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testgood (TestPyCIFRW.DDLmTestCase) Read in 1.2 conformant file: should succeed ... ok testold (TestPyCIFRW.DDLmTestCase) Read in 1.2 nonconformant file; should fail ... ok testListConversion (TestPyCIFRW.DDLmValueTestCase) ... ok testMatrixConversion (TestPyCIFRW.DDLmValueTestCase) ... ok testSimpleListConversion (TestPyCIFRW.DDLmValueTestCase) ... ok testSingleConversion (TestPyCIFRW.DDLmValueTestCase) ... ok testTypeInterpretation (TestPyCIFRW.DDLmValueTestCase) Test that we decode DDLm type.contents correctly ... ok testValuesReturned (TestPyCIFRW.DDLmValueTestCase) Test that values are returned transparently converted when a dictionary is supplied ... ok testCalcOldAlias (TestPyCIFRW.DicEvalTestCase) Test that a calculation is performed for an old dataname ... Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Writing Test, WARNING: following blocks not output: ['savelevel1', 'savelevel2'] The comma is ok if, the quotes are ok Writing Test, All blocks output. Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] ['Real', 'Real', 'Real'] ['Real', ['Integer', 'Real'], 'Real'] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 4089 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest _cell.volume: is_value False provide_value False value '635.3' CalcOldAlias target is '635.3' All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_cell_volume'] Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] Executing function for _cell.volume: Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] Aliases for _cell.vector_a: [] Executing function for _cell.vector_a: Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] Executing function for _cell.orthogonal_matrix: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and 0.9998942911478927 Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] Executing function for _cell.reciprocal_angle_gamma: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 6.123233995736766e-17 and -0.014539825647274367 _cell.angle_gamma: is_value False provide_value True value '90.00000' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 1.0 and 0.9998942911478927 Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 Multiply 11.518782234023725 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' Multiply -1 and 11.52 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply -11.52 and 0.9998942911478927 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Multiply -11.518782234023725 and -1.6081226496766364e-16 :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. return numpy.matrix(input_arg),True /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. return matrix(data, dtype=dtype, copy=False) ok testCategoryMethod (TestPyCIFRW.DicEvalTestCase) Test that a category method calculates and updates ... _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and -0.014539825647274367 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 6.123233995736766e-17 _cell.length_c: is_value False provide_value True value '4.920(5)' Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] Aliases for _cell.vector_b: [] Executing function for _cell.vector_b: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] Executing function for _cell.vector_c: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) Set _cell.vector_c to derived value array([0. , 0. , 4.92]) Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) Set _cell_volume to derived value 635.2977003095574 CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 10143 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest All recursive calls will set allow_defaults to False Recursion watch: call stack: ['model_site'] Aliases for model_site: [] **Tried pullbacks, obtained for MODEL {} Executing function for model_site: names in cat = {'_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_33', '_atom_site.calc_flag', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_B', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.fract_y_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.occupancy', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.disorder_assembly', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.constraints'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_x'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] Executing function for _atom_site.fract_xyz: _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] Function passed variables 0.5505 0.6374 0.1605 Function passed variables 0.4009 0.5162 0.229 Function passed variables 0.2501 0.5707 0.6014 Function passed variables 0.417 0.693 0.4954 Function passed variables 0.3145 0.6704 0.6425 Function passed variables 0.2789 0.7488 0.8378 Function passed variables 0.3417 0.8529 0.8859 Function passed variables 0.4445 0.8778 0.7425 Function passed variables 0.4797 0.7975 0.5487 Function passed variables 0.4549 0.6092 0.2873 Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] Aliases for _atom_sites_cartn_transform.matrix: [] **Tried pullbacks, obtained for atom_sites_Cartn_transform {} Executing function for _atom_sites_cartn_transform.matrix: Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] Aliases for _atom_sites_cartn_transform.mat_11: [] **Tried pullbacks, obtained for atom_sites_Cartn_transform {} Executing function for _atom_sites_cartn_transform.mat_11: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and 0.9998942911478927 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] Executing function for _cell.reciprocal_angle_gamma: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 6.123233995736766e-17 and -0.014539825647274367 _cell.angle_gamma: is_value False provide_value True value '90.00000' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 1.0 and 0.9998942911478927 Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 Multiply 11.518782234023725 and 1.0 Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] Aliases for _atom_sites_cartn_transform.mat_12: [] Executing function for _atom_sites_cartn_transform.mat_12: Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] Aliases for _atom_sites_cartn_transform.mat_13: [] Executing function for _atom_sites_cartn_transform.mat_13: Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] Aliases for _atom_sites_cartn_transform.mat_21: [] Executing function for _atom_sites_cartn_transform.mat_21: _cell.length_a: is_value False provide_value True value '11.520(12)' Multiply -1 and 11.52 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply -11.52 and 0.9998942911478927 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Multiply -11.518782234023725 and -1.6081226496766364e-16 Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] Aliases for _atom_sites_cartn_transform.mat_22: [] Executing function for _atom_sites_cartn_transform.mat_22: _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 1.0 Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] Aliases for _atom_sites_cartn_transform.mat_23: [] Executing function for _atom_sites_cartn_transform.mat_23: Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] Aliases for _atom_sites_cartn_transform.mat_31: [] Executing function for _atom_sites_cartn_transform.mat_31: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and -0.014539825647274367 Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] Aliases for _atom_sites_cartn_transform.mat_32: [] Executing function for _atom_sites_cartn_transform.mat_32: _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 6.123233995736766e-17 Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] Aliases for _atom_sites_cartn_transform.mat_33: [] Executing function for _atom_sites_cartn_transform.mat_33: _cell.length_c: is_value False provide_value True value '4.920(5)' Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 Set _atom_sites_cartn_transform.matrix to derived value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and [0.5505, 0.6374, 0.1605] Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] Executing function for _atom_site.type_symbol: _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Function passed variables 'o1' Function passed variables 'o2' Function passed variables 'o3' Function passed variables 'c1' Function passed variables 'c2' Function passed variables 'c3' Function passed variables 'c4' Function passed variables 'c5' Function passed variables 'c6' Function passed variables 'c7' Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] Keyed packet: ['o', 0, 15.999, 12.0] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False Derivation of _atom_type.radius_bond failed, None returned Warning: no way of deriving item model_site, allow_defaults is False All recursive calls will set allow_defaults to True Recursion watch: call stack: ['model_site'] Aliases for model_site: [] **Tried pullbacks, obtained for MODEL {} Executing function for model_site: names in cat = {'_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_33', '_atom_site.calc_flag', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_B', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.fract_y_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.occupancy', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.disorder_assembly', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.constraints'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.label', '_atom_site.fract_x'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] Keyed packet: ['o', 0, 15.999, 12.0] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] Keyed packet: ['o', 0, 15.999, 12.0, 0.74] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] Executing function for _atom_type.radius_contact: _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] Function passed variables 0.74 Function passed variables 0.77 Function passed variables 0.37 Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.radius_bond'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] **Tried pullbacks, obtained for geom {} Set _geom.bond_distance_min to derived value 0.2 :3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. Removal Warning: [['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] Set _geom.bond_distance_incr to derived value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Recursion watch: call stack: ['model_site', '_space_group_symop.r'] Aliases for _space_group_symop.r: [] Executing function for _space_group_symop.r: Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] Aliases for _space_group_symop.seitz_matrix: [] Executing function for _space_group_symop.seitz_matrix: _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Function passed variables '+x,+y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Function passed variables '1/2-x,1/2+y,-z' Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Function passed variables '-x,-y,-z' Multiply -1 and 1 Multiply -1 and 1 Multiply -1 and 1 Function passed variables '1/2+x,1/2-y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and array([0.5505, 0.6374, 0.1605]) Recursion watch: call stack: ['model_site', '_space_group_symop.t'] Aliases for _space_group_symop.t: [] Executing function for _space_group_symop.t: _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]) Function passed variables array([[-1. , 0. , 0. , 0.5], [ 0. , 1. , 0. , 0.5], [ 0. , 0. , -1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Function passed variables array([[-1., 0., 0., 0.], [ 0., -1., 0., 0.], [ 0., 0., -1., 0.], [ 0., 0., 0., 1.]]) Function passed variables array([[ 1. , 0. , 0. , 0.5], [ 0. , -1. , 0. , 0.5], [ 0. , 0. , 1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.operation_xyz'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 2] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 3] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 4] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 5] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 6] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 7] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 8] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 9] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 10] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Adding _model_site.label, found pre-existing names: [] _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label']} Adding _model_site.symop, found pre-existing names: ['_model_site.label'] _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _model_site.symop: is_value False provide_value True value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop']} Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.label', '_model_site.symop'] _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _model_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz']} Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.label', '_model_site.fract_xyz', '_model_site.symop'] _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz']} Adding _model_site.radius_bond, found pre-existing names: ['_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.symop'] _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _model_site.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond']} Adding _model_site.radius_contact, found pre-existing names: ['_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.symop'] _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _model_site.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact']} Adding _model_site.index, found pre-existing names: ['_model_site.radius_contact', '_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.symop'] _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string _model_site.index: is_value True provide_value True value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index']} Adding _model_site.mole_index, found pre-existing names: ['_model_site.index', '_model_site.radius_contact', '_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.symop'] _model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string _model_site.mole_index: is_value True provide_value True value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index', '_model_site.mole_index']} Fixing item order for [] Set model_site to derived value {'_model_site.label': ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'], '_model_site.symop': ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'], '_model_site.fract_xyz': [array([0.5505, 0.6374, 0.1605]), array([0.4549, 0.6092, 0.2873]), array([0.4009, 0.5162, 0.229 ]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.4797, 0.7975, 0.5487]), array([0.2501, 0.5707, 0.6014]), array([0.2789, 0.7488, 0.8378]), array([0.4445, 0.8778, 0.7425]), array([0.3417, 0.8529, 0.8859]), array([0.4009, 0.5162, 0.229 ]), array([0.2501, 0.5707, 0.6014]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.2789, 0.7488, 0.8378]), array([0.3417, 0.8529, 0.8859]), array([0.4445, 0.8778, 0.7425]), array([0.4797, 0.7975, 0.5487]), array([0.4549, 0.6092, 0.2873])], '_model_site.Cartn_xyz': [array([6.34108962, 7.145254 , 0.69745192]), array([5.23989404, 6.829132 , 1.3373208 ]), array([4.6178798 , 5.786602 , 1.05952973]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([5.52555984, 8.939975 , 2.61925483]), array([2.88084744, 6.397547 , 2.91699655]), array([3.21258837, 8.394048 , 4.07526059]), array([5.1200987 , 9.840138 , 3.57864679]), array([3.93596789, 9.561009 , 4.30139366]), array([4.6178798 , 5.786602 , 1.05952973]), array([2.88084744, 6.397547 , 2.91699655]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([3.21258837, 8.394048 , 4.07526059]), array([3.93596789, 9.561009 , 4.30139366]), array([5.1200987 , 9.840138 , 3.57864679]), array([5.52555984, 8.939975 , 2.61925483]), array([5.23989404, 6.829132 , 1.3373208 ])], '_model_site.radius_bond': [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77], '_model_site.radius_contact': [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02], '_model_site.index': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19], '_model_site.mole_index': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]} **Updated block: _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' _chemical_formula.weight: is_value False provide_value False value '132.07' _space_group.crystal_system: is_value False provide_value False value 'monoclinic' _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' _space_group.name_hall: is_value False provide_value False value '-p_2yab' _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _cell.length_a: is_value False provide_value False value '11.520(12)' _cell.length_b: is_value False provide_value False value '11.210(11)' _cell.length_c: is_value False provide_value False value '4.920(5)' _cell.angle_alpha: is_value False provide_value False value '90.00000' _cell.angle_beta: is_value False provide_value False value '90.8331(5)' _cell.angle_gamma: is_value False provide_value False value '90.00000' _cell.volume: is_value False provide_value False value '635.3' _cell.formula_units_z: is_value False provide_value False value '4' _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' _exptl_crystal.density_meas: is_value False provide_value False value '1.234' _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] Turning [0.74, 0.77, 0.37] into string _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] Turning [1.99, 2.02, 1.62] into string _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.index_k: is_value False provide_value False value ['0', '1', '1'] _refln.index_l: is_value False provide_value False value ['3', '1', '1'] _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 Turning 90.00000000000001 into string _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 Turning 11.518782234023725 into string _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 Turning 0.0 into string _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 Turning 0.0 into string _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 Turning 1.8523614607226397e-15 into string _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 Turning 11.21 into string _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 Turning 0.0 into string _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 Turning -0.1674987914566007 into string _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 Turning 6.864145309220915e-16 into string _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 Turning 4.92 into string _atom_sites_cartn_transform.matrix: is_value False provide_value False value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] _geom.bond_distance_min: is_value True provide_value False value 0.2 Turning 0.2 into string _geom.bond_distance_incr: is_value True provide_value False value 0.2 Turning 0.2 into string _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] _model_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string _model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string _model_site.mole_index: is_value True provide_value False value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string _chemical_formula.sum 'C7 H6 O3' _chemical_formula.weight 132.07 _space_group.crystal_system monoclinic _space_group.name_H-M_full P_1_21/a_1 _space_group.name_Hall -p_2yab loop_ _space_group_symop.operation_xyz _space_group_symop.seitz_matrix _space_group_symop.r _space_group_symop.t '+x,+y,+z' [[1.0 0.0 0.0 0.0] [0.0 1.0 0.0 0.0] [0.0 0.0 1.0 0.0] [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] [0.0 1.0 0.0] [0.0 0.0 1.0]] [0.0 0.0 0.0] '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] [0.0 1.0 0.0 0.5] [0.0 0.0 -1.0 0.0] [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] [0.0 1.0 0.0] [0.0 0.0 -1.0]] [0.5 0.5 0.0] '-x,-y,-z' [[-1.0 0.0 0.0 0.0] [0.0 -1.0 0.0 0.0] [0.0 0.0 -1.0 0.0] [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] [0.0 -1.0 0.0] [0.0 0.0 -1.0]] [0.0 0.0 0.0] '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] [0.0 -1.0 0.0 0.5] [0.0 0.0 1.0 0.0] [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] [0.0 -1.0 0.0] [0.0 0.0 1.0]] [0.5 0.5 0.0] _cell.length_a 11.520(12) _cell.length_b 11.210(11) _cell.length_c 4.920(5) _cell.angle_alpha 90.00000 _cell.angle_beta 90.8331(5) _cell.angle_gamma 90.00000 _cell.volume 635.3 _cell.formula_units_Z 4 _exptl_crystal.density_diffrn 1.444 _exptl_crystal.density_meas 1.234 _diffrn_radiation.type 'Cu K\a' loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value lambda1 1.5418 loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.atomic_mass _atom_type.number_in_cell _atom_type.radius_bond _atom_type.radius_contact O 0 15.999 12 0.74 1.99 C 0 12.011 28 0.77 2.02 H 0 1.008 24 0.37 1.62 loop_ _atom_type_scat.symbol _atom_type_scat.dispersion_real _atom_type_scat.dispersion_imag _atom_type_scat.source O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site.label _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv _atom_site.adp_type _atom_site.occupancy _atom_site.fract_xyz _atom_site.type_symbol o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 [0.5505 0.6374 0.1605] o o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c loop_ _atom_site_aniso.label _atom_site_aniso.U_11 _atom_site_aniso.U_22 _atom_site_aniso.U_33 _atom_site_aniso.U_12 _atom_site_aniso.U_13 _atom_site_aniso.U_23 o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_meas _refln.F_calc 0 0 3 26.557 23.993 0 1 1 33.109 32.058 1 1 1 9.008 6.604 _cell.reciprocal_angle_gamma 90.00000000000001 _atom_sites_cartn_transform.mat_11 11.518782234023725 _atom_sites_cartn_transform.mat_12 0.0 _atom_sites_cartn_transform.mat_13 0.0 _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 _atom_sites_cartn_transform.mat_22 11.21 _atom_sites_cartn_transform.mat_23 0.0 _atom_sites_cartn_transform.mat_31 -0.1674987914566007 _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 _atom_sites_cartn_transform.mat_33 4.92 _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] [1.8523614607226397e-15 11.21 0.0] [-0.1674987914566007 6.864145309220915e-16 4.92]] _geom.bond_distance_min 0.2 _geom.bond_distance_incr 0.2 loop_ _model_site.label _model_site.symop _model_site.fract_xyz _model_site.Cartn_xyz _model_site.radius_bond _model_site.radius_contact _model_site.index _model_site.mole_index o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 7.145254000000001 0.6974519153031418] 0.74 1.99 1 1 c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 1.3373207997663927] 0.77 2.02 2 1 o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 1.0595297345050492] 0.74 1.99 3 1 c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 2.3675210039625982] 0.77 2.02 4 1 c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 3.1084216300868994] 0.77 2.02 5 1 c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 2.619254829738269] 0.77 2.02 6 1 o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 2.9169965522567045] 0.74 1.99 7 1 c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 4.075260587062755] 0.77 2.02 8 1 c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 3.578646787197542] 0.77 2.02 9 1 c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 4.30139366295928] 0.77 2.02 10 1 o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 1.0595297345050492] 0.74 1.99 11 2 o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 2.9169965522567045] 0.74 1.99 12 3 c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 2.3675210039625982] 0.77 2.02 13 4 c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 3.1084216300868994] 0.77 2.02 14 5 c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 4.075260587062755] 0.77 2.02 15 6 c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 4.30139366295928] 0.77 2.02 16 7 c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 3.578646787197542] 0.77 2.02 17 8 c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 2.619254829738269] 0.77 2.02 18 9 c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 1.3373207997663927] 0.77 2.02 19 10 ok testCellVolume (TestPyCIFRW.DicEvalTestCase) ... CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 16197 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest _cell.volume: is_value False provide_value False value '635.3' All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_cell.volume'] Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] Executing function for _cell.volume: Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] Aliases for _cell.vector_a: [] Executing function for _cell.vector_a: Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] Executing function for _cell.orthogonal_matrix: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and 0.9998942911478927 Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] Executing function for _cell.reciprocal_angle_gamma: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 6.123233995736766e-17 and -0.014539825647274367 _cell.angle_gamma: is_value False provide_value True value '90.00000' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 1.0 and 0.9998942911478927 Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 Multiply 11.518782234023725 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' Multiply -1 and 11.52 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply -11.52 and 0.9998942911478927 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Multiply -11.518782234023725 and -1.6081226496766364e-16 ok testDensity (TestPyCIFRW.DicEvalTestCase) ... _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and -0.014539825647274367 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 6.123233995736766e-17 _cell.length_c: is_value False provide_value True value '4.920(5)' Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] Aliases for _cell.vector_b: [] Executing function for _cell.vector_b: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] Executing function for _cell.vector_c: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) Set _cell.vector_c to derived value array([0. , 0. , 4.92]) Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) Set _cell.volume to derived value 635.2977003095574 Result: 635.2977003095574 Target: '635.3' CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 22251 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] Executing function for _exptl_crystal.density_diffrn: Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] Executing function for _cell.atomic_mass: names in cat = {'_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.electron_count', '_atom_type.description', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.atomic_number', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.radius_bond'} ok testEigenSystem (TestPyCIFRW.DicEvalTestCase) Test that question marks are seen as missing values ... names in cat -> ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] Multiply 12.0 and 15.999 _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] Multiply 28.0 and 12.011 _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] Multiply 24.0 and 1.008 Set _cell.atomic_mass to derived value 552.488 Multiply 1.6605 and 552.488 _cell.volume: is_value False provide_value True value '635.3' Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 Result: 1.4440521391468601 Target: '1.444' CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 28305 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_model_site.adp_eigen_system'] Aliases for _model_site.adp_eigen_system: [] Executing function for _model_site.adp_eigen_system: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] Executing function for _model_site.adp_matrix_beta: _model_site.label: is_value False provide_value True value ['o1', 'o2'] _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] Function passed variables 'o1' '1_555' _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] Executing function for _space_group_symop.id: _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Function passed variables 0 Function passed variables 1 Function passed variables 2 Function passed variables 3 Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.id to derived value [1, 2, 3, 4] Test key is [1, 2, 3, 4] Getting packet for key 1 _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] Keyed packet: ['+x,+y,+z', 1] Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] Aliases for _space_group_symop.R: [] Executing function for _space_group_symop.R: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] Aliases for _space_group_symop.seitz_matrix: [] Executing function for _space_group_symop.seitz_matrix: _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Function passed variables '+x,+y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Function passed variables '1/2-x,1/2+y,-z' Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Function passed variables '-x,-y,-z' Multiply -1 and 1 Multiply -1 and 1 Multiply -1 and 1 Function passed variables '1/2+x,1/2-y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.id', '_space_group_symop.operation_xyz'] _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] Turning [1, 2, 3, 4] into string _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]), array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]])] Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] Executing function for _atom_site.tensor_beta: _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] Function passed variables 'o1' 'uani' 0.035 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] Aliases for _atom_site_aniso.matrix_u: [] Executing function for _atom_site_aniso.matrix_u: _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.label'] _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] Aliases for _cell.convert_uij_to_betaij: [] Executing function for _cell.convert_uij_to_betaij: Multiply 1.4142 and 3.141592653589793 Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] Executing function for _cell.reciprocal_length_a: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a'] Aliases for _cell.reciprocal_vector_a: [] Executing function for _cell.reciprocal_vector_a: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b'] Aliases for _cell.vector_b: [] Executing function for _cell.vector_b: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] Executing function for _cell.orthogonal_matrix: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and 0.9998942911478927 Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] Executing function for _cell.reciprocal_angle_gamma: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 6.123233995736766e-17 and -0.014539825647274367 _cell.angle_gamma: is_value False provide_value True value '90.00000' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 1.0 and 0.9998942911478927 Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 Multiply 11.518782234023725 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' Multiply -1 and 11.52 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply -11.52 and 0.9998942911478927 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Multiply -11.518782234023725 and -1.6081226496766364e-16 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and -0.014539825647274367 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 6.123233995736766e-17 _cell.length_c: is_value False provide_value True value '4.920(5)' Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_c'] Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] Executing function for _cell.vector_c: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) Set _cell.vector_c to derived value array([0. , 0. , 4.92]) _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) Set _cell.reciprocal_length_a to derived value 0.08681441838501497 Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] Executing function for _cell.reciprocal_length_b: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b'] Aliases for _cell.reciprocal_vector_b: [] Executing function for _cell.reciprocal_vector_b: _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b', '_cell.vector_a'] Aliases for _cell.vector_a: [] Executing function for _cell.vector_a: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) Set _cell.reciprocal_length_b to derived value 0.08920574309994762 Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] Executing function for _cell.reciprocal_length_c: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c', '_cell.reciprocal_vector_c'] Aliases for _cell.reciprocal_vector_c: [] Executing function for _cell.reciprocal_vector_c: _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) Set _cell.reciprocal_length_c to derived value 0.20327278451125455 Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], [0. , 0.08920574, 0. ], [0. , 0. , 0.20327278]]) Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Multiply matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], [-0.00317061, 0.01307879, -0.00277429], [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'o2' 'uiso' 0.033 None Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] Aliases for _cell.convert_uiso_to_uij: [] Executing function for _cell.convert_uiso_to_uij: _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] Executing function for _cell.reciprocal_angle_beta: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 6.123233995736766e-17 and 6.123233995736766e-17 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 1.0 and 1.0 Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] Executing function for _cell.reciprocal_angle_alpha: _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply -0.014539825647274367 and 6.123233995736766e-17 _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 0.9998942911478927 and 1.0 Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'o3' 'uani' 0.043 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [ 0.018, -0.007, 0.064]]) Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], [-0.00118898, 0.01307879, -0.00277429], [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c1' 'uani' 0.029 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], [ 0. , 0.036, -0.004], [ 0.005, -0.004, 0.023]]) Multiply matrix([[ 0.01079967, 0. , 0.00192851], [ 0. , 0.01426777, -0.00158531], [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c2' 'uani' 0.031 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], [ 0.003, 0.032, -0.007], [ 0.003, -0.007, 0.035]]) Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], [ 0.00118898, 0.01268246, -0.00277429], [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c3' 'uani' 0.04 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], [ 0.011, 0.041, -0.01 ], [ 0.003, -0.01 , 0.035]]) Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], [ 0.0043596 , 0.0162494 , -0.00396327], [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c4' 'uani' 0.045 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], [ 0.014, 0.034, -0.01 ], [-0.006, -0.01 , 0.045]]) Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], [ 0.00554858, 0.01347511, -0.00396327], [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c5' 'uani' 0.045 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], [ 0.011, 0.042, -0.01 ], [-0.002, -0.01 , 0.035]]) Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], [ 0.0043596 , 0.01664573, -0.00396327], [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c6' 'uani' 0.038 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], [ 0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]]) Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], [ 0.00118898, 0.0103045 , -0.00198163], [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c7' 'uani' 0.029 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], [ 0.005, 0.028, -0.002], [ 0.006, -0.002, 0.031]]) Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], [ 0.00198163, 0.01109715, -0.00079265], [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]])] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] Aliases for _space_group_symop.RT: [] Executing function for _space_group_symop.RT: _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Function passed variables array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Function passed variables array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Function passed variables array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.id', '_space_group_symop.r', '_space_group_symop.operation_xyz'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]), array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]), array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]])] Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Function passed variables 'o2' '1_555' _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], [-0.008, 0.031, -0.01 ], [ 0.015, -0.01 , 0.04 ]])] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]), array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]), array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]])] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.label', '_model_site.symop'] _model_site.label: is_value False provide_value False value ['o1', 'o2'] _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] ok testEmptyKey (TestPyCIFRW.DicEvalTestCase) Test that empty keys are not stored ... Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], [-0.01370887, 0.05810675, -0.02808647], [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) Multiply 2 and 9.869604401089358 Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], [-1.54074396e-33, 5.81067512e-02, -2.09831779e-17], [-1.82145965e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) Multiply 2 and 9.869604401089358 Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop'] _model_site.adp_matrix_beta: is_value False provide_value False value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _model_site.adp_eigen_system to derived value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] adp eigensystem is: [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 34359 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] ok testFullCalcAlias (TestPyCIFRW.DicEvalTestCase) Test that a calculation is performed if dependent datanames ... Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] Keyed packet: ['O', '0', '15.999', '12'] All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_atom_type_scat.symbol'] Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] **Tried pullbacks, obtained for atom_type_scat {} Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False All recursive calls will set allow_defaults to True Recursion watch: call stack: ['_atom_type_scat.symbol'] Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] **Tried pullbacks, obtained for atom_type_scat {} Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_atom_type_scat.symbol'] Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] **Tried pullbacks, obtained for atom_type_scat {} Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 40413 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_refln.F_calc'] Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] Executing function for _refln.f_calc: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] Aliases for _refln.f_complex: [] Executing function for _refln.f_complex: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] Executing function for _refln.hkl: _refln.index_h: is_value False provide_value True value ['0', '0', '1'] _refln.index_k: is_value False provide_value True value ['0', '1', '1'] _refln.index_l: is_value False provide_value True value ['3', '1', '1'] Function passed variables 0 0 3 Function passed variables 0 1 1 Function passed variables 1 1 1 Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.index_l', '_refln.index_h'] _refln.index_k: is_value False provide_value False value ['0', '1', '1'] _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl']} Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] Executing function for _refln.form_factor_table: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] Executing function for _refln.sin_theta_over_lambda: _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Function passed variables array([0, 0, 3]) Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] Aliases for _cell.reciprocal_metric_tensor: [] Executing function for _cell.reciprocal_metric_tensor: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] Aliases for _cell.reciprocal_vector_a: [] Executing function for _cell.reciprocal_vector_a: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] Aliases for _cell.vector_b: [] Executing function for _cell.vector_b: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] Executing function for _cell.orthogonal_matrix: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and 0.9998942911478927 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] Executing function for _cell.reciprocal_angle_gamma: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 6.123233995736766e-17 and -0.014539825647274367 _cell.angle_gamma: is_value False provide_value True value '90.00000' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 1.0 and 0.9998942911478927 Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 Multiply 11.518782234023725 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' Multiply -1 and 11.52 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply -11.52 and 0.9998942911478927 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Multiply -11.518782234023725 and -1.6081226496766364e-16 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and -0.014539825647274367 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 6.123233995736766e-17 _cell.length_c: is_value False provide_value True value '4.920(5)' Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] Executing function for _cell.vector_c: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) Set _cell.vector_c to derived value array([0. , 0. , 4.92]) _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] Aliases for _cell.reciprocal_vector_b: [] Executing function for _cell.reciprocal_vector_b: _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] Aliases for _cell.vector_a: [] Executing function for _cell.vector_a: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] Aliases for _cell.reciprocal_vector_c: [] Executing function for _cell.reciprocal_vector_c: _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) Function passed variables array([0, 1, 1]) _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) Function passed variables array([1, 1, 1]) _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_l', '_refln.index_h'] _refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Function passed variables 0.3049091767668818 names in cat = {'_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.electron_count', '_atom_type.description', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.atomic_number', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.radius_bond'} names in cat -> ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False Derivation of _diffrn_radiation.probe failed, None returned Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False Derivation of _refln.form_factor_table failed, None returned Warning: no way of deriving item _refln.f_complex, allow_defaults is False Derivation of _refln.f_complex failed, None returned Warning: no way of deriving item _refln.f_calc, allow_defaults is False All recursive calls will set allow_defaults to True Recursion watch: call stack: ['_refln.F_calc'] Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] Executing function for _refln.f_calc: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] Aliases for _refln.f_complex: [] Executing function for _refln.f_complex: _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] Executing function for _refln.form_factor_table: _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Function passed variables 0.3049091767668818 names in cat = {'_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.electron_count', '_atom_type.description', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.atomic_number', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.radius_bond'} names in cat -> ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] Set _diffrn_radiation.probe to derived value 'x-ray' Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] Aliases for _atom_type_scat.cromer_mann_coeffs: [] Executing function for _atom_type_scat.cromer_mann_coeffs: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] Aliases for _atom_type_scat.cromer_mann_c: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real'] _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] Aliases for _atom_type_scat.cromer_mann_a1: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c'] _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] Aliases for _atom_type_scat.cromer_mann_b1: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c'] _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] Turning [3.0485, 2.31, 0.493002] into string _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] Aliases for _atom_type_scat.cromer_mann_a2: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] Turning [3.0485, 2.31, 0.493002] into string _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] Aliases for _atom_type_scat.cromer_mann_b2: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] Turning [3.0485, 2.31, 0.493002] into string _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] Aliases for _atom_type_scat.cromer_mann_a3: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] Turning [3.0485, 2.31, 0.493002] into string _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] Aliases for _atom_type_scat.cromer_mann_b3: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] Aliases for _atom_type_scat.cromer_mann_a4: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] Aliases for _atom_type_scat.cromer_mann_b4: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 13.2771 Multiply -13.2771 and 0.3049091767668818 Multiply -4.048309630851566 and 0.3049091767668818 Multiply 3.0485 and 0.2910189898159272 Multiply -1 and 5.7011 Multiply -5.7011 and 0.3049091767668818 Multiply -1.7383177076656697 and 0.3049091767668818 Multiply 2.2868 and 0.5885878879015392 Multiply -1 and 0.3239 Multiply -0.3239 and 0.3049091767668818 Multiply -0.09876008235479301 and 0.3049091767668818 Multiply 1.5463 and 0.9703360197013864 Multiply -1 and 32.9089 Multiply -32.9089 and 0.3049091767668818 Multiply -10.034225607303636 and 0.3049091767668818 Multiply 0.867 and 0.04690985632547547 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 20.8439 Multiply -20.8439 and 0.3049091767668818 Multiply -6.355496389611208 and 0.3049091767668818 Multiply 2.31 and 0.14401336487207397 Multiply -1 and 10.2075 Multiply -10.2075 and 0.3049091767668818 Multiply -3.1123604218479457 and 0.3049091767668818 Multiply 1.02 and 0.3871328922666994 Multiply -1 and 0.5687 Multiply -0.5687 and 0.3049091767668818 Multiply -0.17340184882732568 and 0.3049091767668818 Multiply 1.5886 and 0.9485015883890924 Multiply -1 and 51.6512 Multiply -51.6512 and 0.3049091767668818 Multiply -15.748924871021565 and 0.3049091767668818 Multiply 0.865 and 0.008213372031351644 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 10.5109 Multiply -10.5109 and 0.3049091767668818 Multiply -3.204869866079018 and 0.3049091767668818 Multiply 0.493002 and 0.3763656132000126 Multiply -1 and 26.1257 Multiply -26.1257 and 0.3049091767668818 Multiply -7.965965679458523 and 0.3049091767668818 Multiply 0.322912 and 0.08813407561264751 Multiply -1 and 3.14236 Multiply -3.14236 and 0.3049091767668818 Multiply -0.9581344007051786 and 0.3049091767668818 Multiply 0.140191 and 0.746661030437359 Multiply -1 and 57.7997 Multiply -57.7997 and 0.3049091767668818 Multiply -17.62365894437274 and 0.3049091767668818 Multiply 0.04081 and 0.004637335421289799 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Function passed variables 0.11099266814183356 names in cat = {'_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.electron_count', '_atom_type.description', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.atomic_number', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.radius_bond'} names in cat -> ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 13.2771 Multiply -13.2771 and 0.11099266814183356 Multiply -1.4736607541859386 and 0.11099266814183356 Multiply 3.0485 and 0.8491108472655889 Multiply -1 and 5.7011 Multiply -5.7011 and 0.11099266814183356 Multiply -0.6327803003434074 and 0.11099266814183356 Multiply 2.2868 and 0.9321756896230838 Multiply -1 and 0.3239 Multiply -0.3239 and 0.11099266814183356 Multiply -0.035950525211139894 and 0.11099266814183356 Multiply 1.5463 and 0.9960177057338953 Multiply -1 and 32.9089 Multiply -32.9089 and 0.11099266814183356 Multiply -3.652646616612787 and 0.11099266814183356 Multiply 0.867 and 0.6666987436723895 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 20.8439 Multiply -20.8439 and 0.11099266814183356 Multiply -2.3135200754815646 and 0.11099266814183356 Multiply 2.31 and 0.7735354603668174 Multiply -1 and 10.2075 Multiply -10.2075 and 0.11099266814183356 Multiply -1.132957660057766 and 0.11099266814183356 Multiply 1.02 and 0.8818352837078964 Multiply -1 and 0.5687 Multiply -0.5687 and 0.11099266814183356 Multiply -0.06312153037226075 and 0.11099266814183356 Multiply 1.5886 and 0.9930184579202513 Multiply -1 and 51.6512 Multiply -51.6512 and 0.11099266814183356 Multiply -5.732904500727474 and 0.11099266814183356 Multiply 0.865 and 0.5292415332474728 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 10.5109 Multiply -10.5109 and 0.11099266814183356 Multiply -1.1666328355719984 and 0.11099266814183356 Multiply 0.493002 and 0.8785454022227172 Multiply -1 and 26.1257 Multiply -26.1257 and 0.11099266814183356 Multiply -2.899761150073101 and 0.11099266814183356 Multiply 0.322912 and 0.7248052890535748 Multiply -1 and 3.14236 Multiply -3.14236 and 0.11099266814183356 Multiply -0.3487789206621721 and 0.11099266814183356 Multiply 0.140191 and 0.9620278265607721 Multiply -1 and 57.7997 Multiply -57.7997 and 0.11099266814183356 Multiply -6.415342920797538 and 0.11099266814183356 Multiply 0.04081 and 0.49063440175116685 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Function passed variables 0.11971570659257973 names in cat = {'_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.electron_count', '_atom_type.description', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.atomic_number', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.radius_bond'} names in cat -> ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 13.2771 Multiply -13.2771 and 0.11971570659257973 Multiply -1.5894774080003404 and 0.11971570659257973 Multiply 3.0485 and 0.8267231443789187 Multiply -1 and 5.7011 Multiply -5.7011 and 0.11971570659257973 Multiply -0.6825112148549564 and 0.11971570659257973 Multiply 2.2868 and 0.9215416430914565 Multiply -1 and 0.3239 Multiply -0.3239 and 0.11971570659257973 Multiply -0.038775917365336574 and 0.11971570659257973 Multiply 1.5463 and 0.9953686714839597 Multiply -1 and 32.9089 Multiply -32.9089 and 0.11971570659257973 Multiply -3.9397122166845473 and 0.11971570659257973 Multiply 0.867 and 0.6239747152965283 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 20.8439 Multiply -20.8439 and 0.11971570659257973 Multiply -2.495342216645073 and 0.11971570659257973 Multiply 2.31 and 0.7417584286682923 Multiply -1 and 10.2075 Multiply -10.2075 and 0.11971570659257973 Multiply -1.2219980750437576 and 0.11971570659257973 Multiply 1.02 and 0.8639050923674326 Multiply -1 and 0.5687 Multiply -0.5687 and 0.11971570659257973 Multiply -0.06808232233920009 and 0.11971570659257973 Multiply 1.5886 and 0.9918826021322389 Multiply -1 and 51.6512 Multiply -51.6512 and 0.11971570659257973 Multiply -6.183459904354654 and 0.11971570659257973 Multiply 0.865 and 0.4769911834315143 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 10.5109 Multiply -10.5109 and 0.11971570659257973 Multiply -1.258319820423946 and 0.11971570659257973 Multiply 0.493002 and 0.8601567435315477 Multiply -1 and 26.1257 Multiply -26.1257 and 0.11971570659257973 Multiply -3.12765663572576 and 0.11971570659257973 Multiply 0.322912 and 0.6876814038335245 Multiply -1 and 3.14236 Multiply -3.14236 and 0.11971570659257973 Multiply -0.3761898477682588 and 0.11971570659257973 Multiply 0.140191 and 0.9559632257698577 Multiply -1 and 57.7997 Multiply -57.7997 and 0.11971570659257973 Multiply -6.919531926339131 and 0.11971570659257973 Multiply 0.04081 and 0.43675772011205416 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Adding _refln.form_factor_table, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_l', '_refln.index_h'] _refln.sin_theta_over_lambda: is_value True provide_value False value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Turning [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] into string _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} names in cat = {'_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_33', '_atom_site.calc_flag', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_B', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.fract_y_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.occupancy', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.disorder_assembly', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.constraints'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_x'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] Executing function for _atom_site.site_symmetry_multiplicity: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] Executing function for _atom_site.fract_xyz: _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] Function passed variables 0.5505 0.6374 0.1605 Function passed variables 0.4009 0.5162 0.229 Function passed variables 0.2501 0.5707 0.6014 Function passed variables 0.417 0.693 0.4954 Function passed variables 0.3145 0.6704 0.6425 Function passed variables 0.2789 0.7488 0.8378 Function passed variables 0.3417 0.8529 0.8859 Function passed variables 0.4445 0.8778 0.7425 Function passed variables 0.4797 0.7975 0.5487 Function passed variables 0.4549 0.6092 0.2873 Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Function passed variables [0.5505, 0.6374, 0.1605] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.operation_xyz'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] Aliases for _space_group_symop.r: [] Executing function for _space_group_symop.r: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] Aliases for _space_group_symop.seitz_matrix: [] Executing function for _space_group_symop.seitz_matrix: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Function passed variables '+x,+y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Function passed variables '1/2-x,1/2+y,-z' Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Function passed variables '-x,-y,-z' Multiply -1 and 1 Multiply -1 and 1 Multiply -1 and 1 Function passed variables '1/2+x,1/2-y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Adding _space_group_symop.seitz_matrix, found pre-existing names: [] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix']} Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r']} Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] Aliases for _space_group_symop.t: [] Executing function for _space_group_symop.t: _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]) Function passed variables array([[-1. , 0. , 0. , 0.5], [ 0. , 1. , 0. , 0.5], [ 0. , 0. , -1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Function passed variables array([[-1., 0., 0., 0.], [ 0., -1., 0., 0.], [ 0., 0., -1., 0.], [ 0., 0., 0., 1.]]) Function passed variables array([[ 1. , 0. , 0. , 0.5], [ 0. , -1. , 0. , 0.5], [ 0. , 0. , 1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] Aliases for _space_group.multiplicity: [] Executing function for _space_group.multiplicity: names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Set _space_group.multiplicity to derived value 4 Function passed variables [0.4009, 0.5162, 0.229] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.2501, 0.5707, 0.6014] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.417, 0.693, 0.4954] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.3145, 0.6704, 0.6425] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.2789, 0.7488, 0.8378] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.3417, 0.8529, 0.8859] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4445, 0.8778, 0.7425] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4797, 0.7975, 0.5487] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4549, 0.6092, 0.2873] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] Executing function for _atom_site.type_symbol: _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Function passed variables 'o1' Function passed variables 'o2' Function passed variables 'o3' Function passed variables 'c1' Function passed variables 'c2' Function passed variables 'c3' Function passed variables 'c4' Function passed variables 'c5' Function passed variables 'c6' Function passed variables 'c7' Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] Executing function for _atom_type_scat.dispersion: _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] Function passed variables 0.047 0.032 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] Aliases for _reflns.apply_dispersion_to_fcalc: [] **Tried pullbacks, obtained for reflns {} Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' Function passed variables 0.017 0.009 _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' Function passed variables 0.0 0.0 _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (4.072055605205534+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] Executing function for _atom_site.tensor_beta: _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] Function passed variables 'o1' 'uani' 0.035 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] Aliases for _atom_site_aniso.matrix_u: [] Executing function for _atom_site_aniso.matrix_u: _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.label'] _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] Aliases for _cell.convert_uij_to_betaij: [] Executing function for _cell.convert_uij_to_betaij: Multiply 1.4142 and 3.141592653589793 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] Executing function for _cell.reciprocal_length_a: _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Set _cell.reciprocal_length_a to derived value 0.08681441838501497 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] Executing function for _cell.reciprocal_length_b: _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] Set _cell.reciprocal_length_b to derived value 0.08920574309994762 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] Executing function for _cell.reciprocal_length_c: _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] Set _cell.reciprocal_length_c to derived value 0.20327278451125455 Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], [0. , 0.08920574, 0. ], [0. , 0. , 0.20327278]]) Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Multiply matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], [-0.00317061, 0.01307879, -0.00277429], [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'o2' 'uiso' 0.033 None Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] Aliases for _cell.convert_uiso_to_uij: [] Executing function for _cell.convert_uiso_to_uij: _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] Executing function for _cell.reciprocal_angle_beta: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 6.123233995736766e-17 and 6.123233995736766e-17 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 1.0 and 1.0 Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] Executing function for _cell.reciprocal_angle_alpha: _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply -0.014539825647274367 and 6.123233995736766e-17 _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 0.9998942911478927 and 1.0 Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'o3' 'uani' 0.043 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [ 0.018, -0.007, 0.064]]) Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], [-0.00118898, 0.01307879, -0.00277429], [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c1' 'uani' 0.029 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], [ 0. , 0.036, -0.004], [ 0.005, -0.004, 0.023]]) Multiply matrix([[ 0.01079967, 0. , 0.00192851], [ 0. , 0.01426777, -0.00158531], [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c2' 'uani' 0.031 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], [ 0.003, 0.032, -0.007], [ 0.003, -0.007, 0.035]]) Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], [ 0.00118898, 0.01268246, -0.00277429], [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c3' 'uani' 0.04 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], [ 0.011, 0.041, -0.01 ], [ 0.003, -0.01 , 0.035]]) Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], [ 0.0043596 , 0.0162494 , -0.00396327], [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c4' 'uani' 0.045 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], [ 0.014, 0.034, -0.01 ], [-0.006, -0.01 , 0.045]]) Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], [ 0.00554858, 0.01347511, -0.00396327], [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c5' 'uani' 0.045 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], [ 0.011, 0.042, -0.01 ], [-0.002, -0.01 , 0.035]]) Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], [ 0.0043596 , 0.01664573, -0.00396327], [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c6' 'uani' 0.038 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], [ 0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]]) Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], [ 0.00118898, 0.0103045 , -0.00198163], [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c7' 'uani' 0.029 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], [ 0.005, 0.028, -0.002], [ 0.006, -0.002, 0.031]]) Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], [ 0.00198163, 0.01109715, -0.00079265], [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] Aliases for _space_group_symop.rt: [] Executing function for _space_group_symop.rt: _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Function passed variables array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Function passed variables array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Function passed variables array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.t', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) Multiply 6.283185307179586 and 0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) Multiply 6.283185307179586 and -0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) Multiply 6.283185307179586 and -0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) Multiply 6.283185307179586 and 0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (4.072055605205534+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) Multiply 6.283185307179586 and 0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) Multiply 6.283185307179586 and -0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) Multiply 6.283185307179586 and -0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) Multiply 6.283185307179586 and 0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (4.072055605205534+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) Multiply 6.283185307179586 and 1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) Multiply 6.283185307179586 and -1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) Multiply 6.283185307179586 and -1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) Multiply 6.283185307179586 and 1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) Multiply 6.283185307179586 and 1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) Multiply 6.283185307179586 and -1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) Multiply 6.283185307179586 and -1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) Multiply 6.283185307179586 and 1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) Multiply 6.283185307179586 and 1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) Multiply 6.283185307179586 and -1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) Multiply 6.283185307179586 and -1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) Multiply 6.283185307179586 and 1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) Multiply 6.283185307179586 and 2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) Multiply 6.283185307179586 and -2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) Multiply 6.283185307179586 and -2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) Multiply 6.283185307179586 and 2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) Multiply 6.283185307179586 and 2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) Multiply 6.283185307179586 and -2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) Multiply 6.283185307179586 and -2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) Multiply 6.283185307179586 and 2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) Multiply 6.283185307179586 and 2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) Multiply 6.283185307179586 and -2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) Multiply 6.283185307179586 and -2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) Multiply 6.283185307179586 and 2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) Multiply 6.283185307179586 and 1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) Multiply 6.283185307179586 and -1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) Multiply 6.283185307179586 and -1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) Multiply 6.283185307179586 and 1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) Multiply 6.283185307179586 and 0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) Multiply 6.283185307179586 and -0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) Multiply 6.283185307179586 and -0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) Multiply 6.283185307179586 and 0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} names in cat = {'_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_33', '_atom_site.calc_flag', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_B', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.fract_y_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.occupancy', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.disorder_assembly', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.constraints'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.label', '_atom_site.fract_x'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.136183774059499+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9653702972323704 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) Multiply 6.283185307179586 and 0.7978999999999999 Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9557437397415288 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) Multiply 6.283185307179586 and 0.9769 Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9653702972323704 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) Multiply 6.283185307179586 and -0.7978999999999999 Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9557437397415288 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) Multiply 6.283185307179586 and 0.023100000000000037 Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.136183774059499+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) Multiply 6.283185307179586 and 0.7452 Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) Multiply 6.283185307179586 and 0.7872 Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) Multiply 6.283185307179586 and -0.7452 Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) Multiply 6.283185307179586 and 0.21280000000000002 Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.136183774059499+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9489765141100169 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) Multiply 6.283185307179586 and 1.1721 Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9395134334696358 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) Multiply 6.283185307179586 and 0.46929999999999994 Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9489765141100169 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) Multiply 6.283185307179586 and -1.1721 Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9395134334696358 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) Multiply 6.283185307179586 and 0.5307000000000001 Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9786803411779742 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) Multiply 6.283185307179586 and 1.1884 Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9730916341856838 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) Multiply 6.283185307179586 and 0.6976 Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9786803411779742 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) Multiply 6.283185307179586 and -1.1884 Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9730916341856838 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) Multiply 6.283185307179586 and 0.30240000000000006 Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9718424185580988 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) Multiply 6.283185307179586 and 1.3129 Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9621513218451488 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) Multiply 6.283185307179586 and 0.5278999999999999 Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9718424185580988 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) Multiply 6.283185307179586 and -1.3129 Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9621513218451488 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) Multiply 6.283185307179586 and 0.47209999999999996 Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9725558981384091 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) Multiply 6.283185307179586 and 1.5866 Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.958730971732089 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) Multiply 6.283185307179586 and 0.41100000000000014 Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9725558981384091 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) Multiply 6.283185307179586 and -1.5866 Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.958730971732089 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) Multiply 6.283185307179586 and 0.589 Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9657171901190778 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) Multiply 6.283185307179586 and 1.7388 Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9519894762588565 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) Multiply 6.283185307179586 and 0.46699999999999997 Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9657171901190778 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) Multiply 6.283185307179586 and -1.7388 Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9519894762588565 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) Multiply 6.283185307179586 and 0.533 Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.972403145927135 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) Multiply 6.283185307179586 and 1.6203 Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9585803909004582 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) Multiply 6.283185307179586 and 0.6353000000000001 Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.972403145927135 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) Multiply 6.283185307179586 and -1.6203 Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9585803909004582 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) Multiply 6.283185307179586 and 0.3647 Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9642628955422949 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) Multiply 6.283185307179586 and 1.3462 Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9573848446048031 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) Multiply 6.283185307179586 and 0.7487999999999999 Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9642628955422949 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) Multiply 6.283185307179586 and -1.3462 Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9573848446048031 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) Multiply 6.283185307179586 and 0.2512 Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9721451540056394 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) Multiply 6.283185307179586 and 0.8965 Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9693654859738761 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) Multiply 6.283185307179586 and 0.8219 Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9721451540056394 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) Multiply 6.283185307179586 and -0.8965 Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9693654859738761 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) Multiply 6.283185307179586 and 0.17810000000000004 Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} names in cat = {'_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_33', '_atom_site.calc_flag', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_B', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.fract_y_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.occupancy', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.disorder_assembly', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.constraints'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.label', '_atom_site.fract_x'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.0055715899384134+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9522238003557777 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) Multiply 6.283185307179586 and 1.3484 Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9381280943508415 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) Multiply 6.283185307179586 and 0.9264 Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9522238003557777 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) Multiply 6.283185307179586 and -1.3484 Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9381280943508415 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) Multiply 6.283185307179586 and 1.0736 Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.0055715899384134+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) Multiply 6.283185307179586 and 1.1461000000000001 Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) Multiply 6.283185307179586 and 0.8863 Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) Multiply 6.283185307179586 and -1.1461000000000001 Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) Multiply 6.283185307179586 and 1.1137000000000001 Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.0055715899384134+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9334169705230049 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) Multiply 6.283185307179586 and 1.4222000000000001 Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9224154421721962 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) Multiply 6.283185307179586 and 0.7192 Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9334169705230049 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) Multiply 6.283185307179586 and -1.4222000000000001 Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9224154421721962 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) Multiply 6.283185307179586 and 1.2808000000000002 Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9712231909188231 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) Multiply 6.283185307179586 and 1.6054 Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.965677067624235 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) Multiply 6.283185307179586 and 0.7806 Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9712231909188231 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) Multiply 6.283185307179586 and -1.6054 Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.965677067624235 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) Multiply 6.283185307179586 and 1.2194 Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9650402414561352 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) Multiply 6.283185307179586 and 1.6274 Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9571711735006313 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) Multiply 6.283185307179586 and 0.7133999999999999 Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9650402414561352 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) Multiply 6.283185307179586 and -1.6274 Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9571711735006313 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) Multiply 6.283185307179586 and 1.2866 Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9609561941448496 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) Multiply 6.283185307179586 and 1.8655 Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9536891756048913 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) Multiply 6.283185307179586 and 0.6321000000000002 Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9609561941448496 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) Multiply 6.283185307179586 and -1.8655 Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9536891756048913 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) Multiply 6.283185307179586 and 1.3679 Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9574668627857501 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) Multiply 6.283185307179586 and 2.0805 Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9519708993087251 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) Multiply 6.283185307179586 and 0.6253000000000001 Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9574668627857501 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) Multiply 6.283185307179586 and -2.0805 Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9519708993087251 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) Multiply 6.283185307179586 and 1.3747 Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9622950399164023 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) Multiply 6.283185307179586 and 2.0648 Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9550178966516093 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) Multiply 6.283185307179586 and 0.6908 Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9622950399164023 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) Multiply 6.283185307179586 and -2.0648 Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9550178966516093 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) Multiply 6.283185307179586 and 1.3092000000000001 Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9584279443757461 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) Multiply 6.283185307179586 and 1.8259 Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9533386884258273 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) Multiply 6.283185307179586 and 0.7690999999999999 Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9584279443757461 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) Multiply 6.283185307179586 and -1.8259 Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9533386884258273 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) Multiply 6.283185307179586 and 1.2309 Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9624501586797809 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) Multiply 6.283185307179586 and 1.3514 Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9626367734104639 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) Multiply 6.283185307179586 and 0.8669999999999999 Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9624501586797809 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) Multiply 6.283185307179586 and -1.3514 Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9626367734104639 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] ok testNoInCell (TestPyCIFRW.DicEvalTestCase) ... _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) Multiply 6.283185307179586 and 1.133 Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) _space_group.multiplicity: is_value True provide_value True value 4 Adding _refln.f_complex, found pre-existing names: ['_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_l', '_refln.index_h'] _refln.form_factor_table: is_value False provide_value False value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] Function passed variables (-24.483011935688957-0.14531513873147306j) Function passed variables (-32.10013070476692-0.022105624142555236j) Function passed variables (6.968572973478574+0.03567944175180271j) Adding _refln.f_calc, found pre-existing names: ['_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_complex', '_refln.index_k', '_refln.f_meas', '_refln.index_l', '_refln.index_h'] _refln.form_factor_table: is_value False provide_value False value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.100138316239985, 6.968664313142063] Turning [24.483443179680272, 32.100138316239985, 6.968664313142063] into string Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} Set _refln.F_calc to derived value [24.483443179680272, 32.100138316239985, 6.968664313142063] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 46467 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_atom_type.number_in_cell'] Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] Executing function for _atom_type.number_in_cell: _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Function passed variables 'o' names in cat = {'_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_33', '_atom_site.calc_flag', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_B', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.fract_y_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.occupancy', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.disorder_assembly', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.constraints'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_x'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] Executing function for _atom_site.type_symbol: _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Function passed variables 'o1' Function passed variables 'o2' Function passed variables 'o3' Function passed variables 'c1' Function passed variables 'c2' Function passed variables 'c3' Function passed variables 'c4' Function passed variables 'c5' Function passed variables 'c6' Function passed variables 'c7' Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] Executing function for _atom_site.site_symmetry_multiplicity: Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] Executing function for _atom_site.fract_xyz: _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] Function passed variables 0.5505 0.6374 0.1605 Function passed variables 0.4009 0.5162 0.229 Function passed variables 0.2501 0.5707 0.6014 Function passed variables 0.417 0.693 0.4954 Function passed variables 0.3145 0.6704 0.6425 Function passed variables 0.2789 0.7488 0.8378 Function passed variables 0.3417 0.8529 0.8859 Function passed variables 0.4445 0.8778 0.7425 Function passed variables 0.4797 0.7975 0.5487 Function passed variables 0.4549 0.6092 0.2873 Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Function passed variables [0.5505, 0.6374, 0.1605] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] Aliases for _space_group_symop.r: [] Executing function for _space_group_symop.r: Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] Aliases for _space_group_symop.seitz_matrix: [] Executing function for _space_group_symop.seitz_matrix: _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Function passed variables '+x,+y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Function passed variables '1/2-x,1/2+y,-z' Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Function passed variables '-x,-y,-z' Multiply -1 and 1 Multiply -1 and 1 Multiply -1 and 1 Function passed variables '1/2+x,1/2-y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] Aliases for _space_group_symop.t: [] Executing function for _space_group_symop.t: _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]) Function passed variables array([[-1. , 0. , 0. , 0.5], [ 0. , 1. , 0. , 0.5], [ 0. , 0. , -1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Function passed variables array([[-1., 0., 0., 0.], [ 0., -1., 0., 0.], [ 0., 0., -1., 0.], [ 0., 0., 0., 1.]]) Function passed variables array([[ 1. , 0. , 0. , 0.5], [ 0. , -1. , 0. , 0.5], [ 0. , 0. , 1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.operation_xyz'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] Aliases for _space_group.multiplicity: [] Executing function for _space_group.multiplicity: names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Set _space_group.multiplicity to derived value 4 Function passed variables [0.4009, 0.5162, 0.229] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.2501, 0.5707, 0.6014] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.417, 0.693, 0.4954] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.3145, 0.6704, 0.6425] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.2789, 0.7488, 0.8378] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.3417, 0.8529, 0.8859] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4445, 0.8778, 0.7425] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4797, 0.7975, 0.5487] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4549, 0.6092, 0.2873] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] Function passed variables 'c' names in cat = {'_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_33', '_atom_site.calc_flag', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_B', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.fract_y_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.occupancy', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.disorder_assembly', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.constraints'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.label', '_atom_site.fract_x'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 expected failure testReflnF (TestPyCIFRW.DicEvalTestCase) ... _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 Function passed variables 'h' names in cat = {'_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_33', '_atom_site.calc_flag', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_B', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.fract_y_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.occupancy', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.disorder_assembly', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.constraints'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.label', '_atom_site.fract_x'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.symbol'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] Turning [12.0, 28.0, 0.0] into string Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 52521 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_refln.F_calc'] Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] Executing function for _refln.f_calc: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] Aliases for _refln.f_complex: [] Executing function for _refln.f_complex: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] Executing function for _refln.hkl: _refln.index_h: is_value False provide_value True value ['0', '0', '1'] _refln.index_k: is_value False provide_value True value ['0', '1', '1'] _refln.index_l: is_value False provide_value True value ['3', '1', '1'] Function passed variables 0 0 3 Function passed variables 0 1 1 Function passed variables 1 1 1 Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.index_l', '_refln.index_h'] _refln.index_k: is_value False provide_value False value ['0', '1', '1'] _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl']} Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] Executing function for _refln.form_factor_table: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] Executing function for _refln.sin_theta_over_lambda: _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Function passed variables array([0, 0, 3]) Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] Aliases for _cell.reciprocal_metric_tensor: [] Executing function for _cell.reciprocal_metric_tensor: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] Aliases for _cell.reciprocal_vector_a: [] Executing function for _cell.reciprocal_vector_a: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] Aliases for _cell.vector_b: [] Executing function for _cell.vector_b: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] Executing function for _cell.orthogonal_matrix: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and 0.9998942911478927 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] Executing function for _cell.reciprocal_angle_gamma: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 6.123233995736766e-17 and -0.014539825647274367 _cell.angle_gamma: is_value False provide_value True value '90.00000' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 1.0 and 0.9998942911478927 Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 Multiply 11.518782234023725 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' Multiply -1 and 11.52 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply -11.52 and 0.9998942911478927 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Multiply -11.518782234023725 and -1.6081226496766364e-16 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and -0.014539825647274367 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 6.123233995736766e-17 _cell.length_c: is_value False provide_value True value '4.920(5)' Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] Executing function for _cell.vector_c: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) Set _cell.vector_c to derived value array([0. , 0. , 4.92]) _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] Aliases for _cell.reciprocal_vector_b: [] Executing function for _cell.reciprocal_vector_b: _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] Aliases for _cell.vector_a: [] Executing function for _cell.vector_a: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] Aliases for _cell.reciprocal_vector_c: [] Executing function for _cell.reciprocal_vector_c: _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) Function passed variables array([0, 1, 1]) _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) Function passed variables array([1, 1, 1]) _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_l', '_refln.index_h'] _refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Function passed variables 0.3049091767668818 names in cat = {'_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.electron_count', '_atom_type.description', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.atomic_number', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.radius_bond'} names in cat -> ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False Derivation of _diffrn_radiation.probe failed, None returned Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False Derivation of _refln.form_factor_table failed, None returned Warning: no way of deriving item _refln.f_complex, allow_defaults is False Derivation of _refln.f_complex failed, None returned Warning: no way of deriving item _refln.f_calc, allow_defaults is False All recursive calls will set allow_defaults to True Recursion watch: call stack: ['_refln.F_calc'] Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] Executing function for _refln.f_calc: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] Aliases for _refln.f_complex: [] Executing function for _refln.f_complex: _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] Executing function for _refln.form_factor_table: _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Function passed variables 0.3049091767668818 names in cat = {'_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.electron_count', '_atom_type.description', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.atomic_number', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.radius_bond'} names in cat -> ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] Set _diffrn_radiation.probe to derived value 'x-ray' Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] Aliases for _atom_type_scat.cromer_mann_coeffs: [] Executing function for _atom_type_scat.cromer_mann_coeffs: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] Aliases for _atom_type_scat.cromer_mann_c: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real'] _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] Aliases for _atom_type_scat.cromer_mann_a1: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c'] _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] Aliases for _atom_type_scat.cromer_mann_b1: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c'] _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] Turning [3.0485, 2.31, 0.493002] into string _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] Aliases for _atom_type_scat.cromer_mann_a2: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] Turning [3.0485, 2.31, 0.493002] into string _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] Aliases for _atom_type_scat.cromer_mann_b2: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] Turning [3.0485, 2.31, 0.493002] into string _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] Aliases for _atom_type_scat.cromer_mann_a3: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] Turning [3.0485, 2.31, 0.493002] into string _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] Aliases for _atom_type_scat.cromer_mann_b3: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] Aliases for _atom_type_scat.cromer_mann_a4: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] Aliases for _atom_type_scat.cromer_mann_b4: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 13.2771 Multiply -13.2771 and 0.3049091767668818 Multiply -4.048309630851566 and 0.3049091767668818 Multiply 3.0485 and 0.2910189898159272 Multiply -1 and 5.7011 Multiply -5.7011 and 0.3049091767668818 Multiply -1.7383177076656697 and 0.3049091767668818 Multiply 2.2868 and 0.5885878879015392 Multiply -1 and 0.3239 Multiply -0.3239 and 0.3049091767668818 Multiply -0.09876008235479301 and 0.3049091767668818 Multiply 1.5463 and 0.9703360197013864 Multiply -1 and 32.9089 Multiply -32.9089 and 0.3049091767668818 Multiply -10.034225607303636 and 0.3049091767668818 Multiply 0.867 and 0.04690985632547547 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 20.8439 Multiply -20.8439 and 0.3049091767668818 Multiply -6.355496389611208 and 0.3049091767668818 Multiply 2.31 and 0.14401336487207397 Multiply -1 and 10.2075 Multiply -10.2075 and 0.3049091767668818 Multiply -3.1123604218479457 and 0.3049091767668818 Multiply 1.02 and 0.3871328922666994 Multiply -1 and 0.5687 Multiply -0.5687 and 0.3049091767668818 Multiply -0.17340184882732568 and 0.3049091767668818 Multiply 1.5886 and 0.9485015883890924 Multiply -1 and 51.6512 Multiply -51.6512 and 0.3049091767668818 Multiply -15.748924871021565 and 0.3049091767668818 Multiply 0.865 and 0.008213372031351644 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 10.5109 Multiply -10.5109 and 0.3049091767668818 Multiply -3.204869866079018 and 0.3049091767668818 Multiply 0.493002 and 0.3763656132000126 Multiply -1 and 26.1257 Multiply -26.1257 and 0.3049091767668818 Multiply -7.965965679458523 and 0.3049091767668818 Multiply 0.322912 and 0.08813407561264751 Multiply -1 and 3.14236 Multiply -3.14236 and 0.3049091767668818 Multiply -0.9581344007051786 and 0.3049091767668818 Multiply 0.140191 and 0.746661030437359 Multiply -1 and 57.7997 Multiply -57.7997 and 0.3049091767668818 Multiply -17.62365894437274 and 0.3049091767668818 Multiply 0.04081 and 0.004637335421289799 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Function passed variables 0.11099266814183356 names in cat = {'_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.electron_count', '_atom_type.description', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.atomic_number', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.radius_bond'} names in cat -> ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 13.2771 Multiply -13.2771 and 0.11099266814183356 Multiply -1.4736607541859386 and 0.11099266814183356 Multiply 3.0485 and 0.8491108472655889 Multiply -1 and 5.7011 Multiply -5.7011 and 0.11099266814183356 Multiply -0.6327803003434074 and 0.11099266814183356 Multiply 2.2868 and 0.9321756896230838 Multiply -1 and 0.3239 Multiply -0.3239 and 0.11099266814183356 Multiply -0.035950525211139894 and 0.11099266814183356 Multiply 1.5463 and 0.9960177057338953 Multiply -1 and 32.9089 Multiply -32.9089 and 0.11099266814183356 Multiply -3.652646616612787 and 0.11099266814183356 Multiply 0.867 and 0.6666987436723895 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 20.8439 Multiply -20.8439 and 0.11099266814183356 Multiply -2.3135200754815646 and 0.11099266814183356 Multiply 2.31 and 0.7735354603668174 Multiply -1 and 10.2075 Multiply -10.2075 and 0.11099266814183356 Multiply -1.132957660057766 and 0.11099266814183356 Multiply 1.02 and 0.8818352837078964 Multiply -1 and 0.5687 Multiply -0.5687 and 0.11099266814183356 Multiply -0.06312153037226075 and 0.11099266814183356 Multiply 1.5886 and 0.9930184579202513 Multiply -1 and 51.6512 Multiply -51.6512 and 0.11099266814183356 Multiply -5.732904500727474 and 0.11099266814183356 Multiply 0.865 and 0.5292415332474728 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 10.5109 Multiply -10.5109 and 0.11099266814183356 Multiply -1.1666328355719984 and 0.11099266814183356 Multiply 0.493002 and 0.8785454022227172 Multiply -1 and 26.1257 Multiply -26.1257 and 0.11099266814183356 Multiply -2.899761150073101 and 0.11099266814183356 Multiply 0.322912 and 0.7248052890535748 Multiply -1 and 3.14236 Multiply -3.14236 and 0.11099266814183356 Multiply -0.3487789206621721 and 0.11099266814183356 Multiply 0.140191 and 0.9620278265607721 Multiply -1 and 57.7997 Multiply -57.7997 and 0.11099266814183356 Multiply -6.415342920797538 and 0.11099266814183356 Multiply 0.04081 and 0.49063440175116685 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Function passed variables 0.11971570659257973 names in cat = {'_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.electron_count', '_atom_type.description', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.element_symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.atomic_number', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.radius_bond'} names in cat -> ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 13.2771 Multiply -13.2771 and 0.11971570659257973 Multiply -1.5894774080003404 and 0.11971570659257973 Multiply 3.0485 and 0.8267231443789187 Multiply -1 and 5.7011 Multiply -5.7011 and 0.11971570659257973 Multiply -0.6825112148549564 and 0.11971570659257973 Multiply 2.2868 and 0.9215416430914565 Multiply -1 and 0.3239 Multiply -0.3239 and 0.11971570659257973 Multiply -0.038775917365336574 and 0.11971570659257973 Multiply 1.5463 and 0.9953686714839597 Multiply -1 and 32.9089 Multiply -32.9089 and 0.11971570659257973 Multiply -3.9397122166845473 and 0.11971570659257973 Multiply 0.867 and 0.6239747152965283 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 20.8439 Multiply -20.8439 and 0.11971570659257973 Multiply -2.495342216645073 and 0.11971570659257973 Multiply 2.31 and 0.7417584286682923 Multiply -1 and 10.2075 Multiply -10.2075 and 0.11971570659257973 Multiply -1.2219980750437576 and 0.11971570659257973 Multiply 1.02 and 0.8639050923674326 Multiply -1 and 0.5687 Multiply -0.5687 and 0.11971570659257973 Multiply -0.06808232233920009 and 0.11971570659257973 Multiply 1.5886 and 0.9918826021322389 Multiply -1 and 51.6512 Multiply -51.6512 and 0.11971570659257973 Multiply -6.183459904354654 and 0.11971570659257973 Multiply 0.865 and 0.4769911834315143 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 10.5109 Multiply -10.5109 and 0.11971570659257973 Multiply -1.258319820423946 and 0.11971570659257973 Multiply 0.493002 and 0.8601567435315477 Multiply -1 and 26.1257 Multiply -26.1257 and 0.11971570659257973 Multiply -3.12765663572576 and 0.11971570659257973 Multiply 0.322912 and 0.6876814038335245 Multiply -1 and 3.14236 Multiply -3.14236 and 0.11971570659257973 Multiply -0.3761898477682588 and 0.11971570659257973 Multiply 0.140191 and 0.9559632257698577 Multiply -1 and 57.7997 Multiply -57.7997 and 0.11971570659257973 Multiply -6.919531926339131 and 0.11971570659257973 Multiply 0.04081 and 0.43675772011205416 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Adding _refln.form_factor_table, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_l', '_refln.index_h'] _refln.sin_theta_over_lambda: is_value True provide_value False value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Turning [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] into string _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} names in cat = {'_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_33', '_atom_site.calc_flag', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_B', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.fract_y_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.occupancy', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.disorder_assembly', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.constraints'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_x'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] Executing function for _atom_site.site_symmetry_multiplicity: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] Executing function for _atom_site.fract_xyz: _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] Function passed variables 0.5505 0.6374 0.1605 Function passed variables 0.4009 0.5162 0.229 Function passed variables 0.2501 0.5707 0.6014 Function passed variables 0.417 0.693 0.4954 Function passed variables 0.3145 0.6704 0.6425 Function passed variables 0.2789 0.7488 0.8378 Function passed variables 0.3417 0.8529 0.8859 Function passed variables 0.4445 0.8778 0.7425 Function passed variables 0.4797 0.7975 0.5487 Function passed variables 0.4549 0.6092 0.2873 Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Function passed variables [0.5505, 0.6374, 0.1605] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] Aliases for _space_group_symop.r: [] Executing function for _space_group_symop.r: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] Aliases for _space_group_symop.seitz_matrix: [] Executing function for _space_group_symop.seitz_matrix: _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Function passed variables '+x,+y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Function passed variables '1/2-x,1/2+y,-z' Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Function passed variables '-x,-y,-z' Multiply -1 and 1 Multiply -1 and 1 Multiply -1 and 1 Function passed variables '1/2+x,1/2-y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] Aliases for _space_group_symop.t: [] Executing function for _space_group_symop.t: _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]) Function passed variables array([[-1. , 0. , 0. , 0.5], [ 0. , 1. , 0. , 0.5], [ 0. , 0. , -1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Function passed variables array([[-1., 0., 0., 0.], [ 0., -1., 0., 0.], [ 0., 0., -1., 0.], [ 0., 0., 0., 1.]]) Function passed variables array([[ 1. , 0. , 0. , 0.5], [ 0. , -1. , 0. , 0.5], [ 0. , 0. , 1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.operation_xyz'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] Aliases for _space_group.multiplicity: [] Executing function for _space_group.multiplicity: names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Set _space_group.multiplicity to derived value 4 Function passed variables [0.4009, 0.5162, 0.229] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.2501, 0.5707, 0.6014] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.417, 0.693, 0.4954] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.3145, 0.6704, 0.6425] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.2789, 0.7488, 0.8378] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.3417, 0.8529, 0.8859] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4445, 0.8778, 0.7425] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4797, 0.7975, 0.5487] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4549, 0.6092, 0.2873] names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] Executing function for _atom_site.type_symbol: _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Function passed variables 'o1' Function passed variables 'o2' Function passed variables 'o3' Function passed variables 'c1' Function passed variables 'c2' Function passed variables 'c3' Function passed variables 'c4' Function passed variables 'c5' Function passed variables 'c6' Function passed variables 'c7' Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] Executing function for _atom_type_scat.dispersion: _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] Function passed variables 0.047 0.032 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] Aliases for _reflns.apply_dispersion_to_fcalc: [] **Tried pullbacks, obtained for reflns {} Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' Function passed variables 0.017 0.009 _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' Function passed variables 0.0 0.0 _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b1'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (4.072055605205534+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] Executing function for _atom_site.tensor_beta: _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] Function passed variables 'o1' 'uani' 0.035 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] Aliases for _atom_site_aniso.matrix_u: [] Executing function for _atom_site_aniso.matrix_u: _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.label'] _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] Aliases for _cell.convert_uij_to_betaij: [] Executing function for _cell.convert_uij_to_betaij: Multiply 1.4142 and 3.141592653589793 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] Executing function for _cell.reciprocal_length_a: _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Set _cell.reciprocal_length_a to derived value 0.08681441838501497 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] Executing function for _cell.reciprocal_length_b: _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] Set _cell.reciprocal_length_b to derived value 0.08920574309994762 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] Executing function for _cell.reciprocal_length_c: _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] Set _cell.reciprocal_length_c to derived value 0.20327278451125455 Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], [0. , 0.08920574, 0. ], [0. , 0. , 0.20327278]]) Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Multiply matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], [-0.00317061, 0.01307879, -0.00277429], [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'o2' 'uiso' 0.033 None Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] Aliases for _cell.convert_uiso_to_uij: [] Executing function for _cell.convert_uiso_to_uij: _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] Executing function for _cell.reciprocal_angle_beta: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 6.123233995736766e-17 and 6.123233995736766e-17 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 1.0 and 1.0 Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] Executing function for _cell.reciprocal_angle_alpha: _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply -0.014539825647274367 and 6.123233995736766e-17 _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 0.9998942911478927 and 1.0 Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'o3' 'uani' 0.043 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [ 0.018, -0.007, 0.064]]) Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], [-0.00118898, 0.01307879, -0.00277429], [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c1' 'uani' 0.029 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], [ 0. , 0.036, -0.004], [ 0.005, -0.004, 0.023]]) Multiply matrix([[ 0.01079967, 0. , 0.00192851], [ 0. , 0.01426777, -0.00158531], [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c2' 'uani' 0.031 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], [ 0.003, 0.032, -0.007], [ 0.003, -0.007, 0.035]]) Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], [ 0.00118898, 0.01268246, -0.00277429], [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c3' 'uani' 0.04 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], [ 0.011, 0.041, -0.01 ], [ 0.003, -0.01 , 0.035]]) Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], [ 0.0043596 , 0.0162494 , -0.00396327], [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c4' 'uani' 0.045 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], [ 0.014, 0.034, -0.01 ], [-0.006, -0.01 , 0.045]]) Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], [ 0.00554858, 0.01347511, -0.00396327], [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c5' 'uani' 0.045 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], [ 0.011, 0.042, -0.01 ], [-0.002, -0.01 , 0.035]]) Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], [ 0.0043596 , 0.01664573, -0.00396327], [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c6' 'uani' 0.038 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], [ 0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]]) Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], [ 0.00118898, 0.0103045 , -0.00198163], [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c7' 'uani' 0.029 None names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_13', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_11'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_11'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], [ 0.005, 0.028, -0.002], [ 0.006, -0.002, 0.031]]) Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], [ 0.00198163, 0.01109715, -0.00079265], [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] Aliases for _space_group_symop.rt: [] Executing function for _space_group_symop.rt: _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Function passed variables array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Function passed variables array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Function passed variables array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.t', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.operation_xyz'] _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) Multiply 6.283185307179586 and 0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) Multiply 6.283185307179586 and -0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) Multiply 6.283185307179586 and -0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) Multiply 6.283185307179586 and 0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (4.072055605205534+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) Multiply 6.283185307179586 and 0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) Multiply 6.283185307179586 and -0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) Multiply 6.283185307179586 and -0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) Multiply 6.283185307179586 and 0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (4.072055605205534+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) Multiply 6.283185307179586 and 1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) Multiply 6.283185307179586 and -1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) Multiply 6.283185307179586 and -1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) Multiply 6.283185307179586 and 1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) Multiply 6.283185307179586 and 1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) Multiply 6.283185307179586 and -1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) Multiply 6.283185307179586 and -1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) Multiply 6.283185307179586 and 1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) Multiply 6.283185307179586 and 1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) Multiply 6.283185307179586 and -1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) Multiply 6.283185307179586 and -1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) Multiply 6.283185307179586 and 1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) Multiply 6.283185307179586 and 2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) Multiply 6.283185307179586 and -2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) Multiply 6.283185307179586 and -2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) Multiply 6.283185307179586 and 2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) Multiply 6.283185307179586 and 2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) Multiply 6.283185307179586 and -2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) Multiply 6.283185307179586 and -2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) Multiply 6.283185307179586 and 2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) Multiply 6.283185307179586 and 2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) Multiply 6.283185307179586 and -2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) Multiply 6.283185307179586 and -2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) Multiply 6.283185307179586 and 2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) Multiply 6.283185307179586 and 1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) Multiply 6.283185307179586 and -1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) Multiply 6.283185307179586 and -1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) Multiply 6.283185307179586 and 1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) Multiply 6.283185307179586 and 0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) Multiply 6.283185307179586 and -0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) Multiply 6.283185307179586 and -0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) Multiply 6.283185307179586 and 0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} names in cat = {'_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_33', '_atom_site.calc_flag', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_B', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.fract_y_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.occupancy', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.disorder_assembly', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.constraints'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.label', '_atom_site.fract_x'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.136183774059499+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9653702972323704 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) Multiply 6.283185307179586 and 0.7978999999999999 Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9557437397415288 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) Multiply 6.283185307179586 and 0.9769 Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9653702972323704 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) Multiply 6.283185307179586 and -0.7978999999999999 Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9557437397415288 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) Multiply 6.283185307179586 and 0.023100000000000037 Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.136183774059499+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) Multiply 6.283185307179586 and 0.7452 Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) Multiply 6.283185307179586 and 0.7872 Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) Multiply 6.283185307179586 and -0.7452 Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) Multiply 6.283185307179586 and 0.21280000000000002 Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.136183774059499+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9489765141100169 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) Multiply 6.283185307179586 and 1.1721 Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9395134334696358 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) Multiply 6.283185307179586 and 0.46929999999999994 Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9489765141100169 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) Multiply 6.283185307179586 and -1.1721 Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9395134334696358 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) Multiply 6.283185307179586 and 0.5307000000000001 Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9786803411779742 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) Multiply 6.283185307179586 and 1.1884 Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9730916341856838 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) Multiply 6.283185307179586 and 0.6976 Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9786803411779742 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) Multiply 6.283185307179586 and -1.1884 Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9730916341856838 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) Multiply 6.283185307179586 and 0.30240000000000006 Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9718424185580988 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) Multiply 6.283185307179586 and 1.3129 Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9621513218451488 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) Multiply 6.283185307179586 and 0.5278999999999999 Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9718424185580988 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) Multiply 6.283185307179586 and -1.3129 Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9621513218451488 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) Multiply 6.283185307179586 and 0.47209999999999996 Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9725558981384091 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) Multiply 6.283185307179586 and 1.5866 Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.958730971732089 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) Multiply 6.283185307179586 and 0.41100000000000014 Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9725558981384091 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) Multiply 6.283185307179586 and -1.5866 Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.958730971732089 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) Multiply 6.283185307179586 and 0.589 Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9657171901190778 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) Multiply 6.283185307179586 and 1.7388 Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9519894762588565 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) Multiply 6.283185307179586 and 0.46699999999999997 Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9657171901190778 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) Multiply 6.283185307179586 and -1.7388 Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9519894762588565 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) Multiply 6.283185307179586 and 0.533 Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.972403145927135 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) Multiply 6.283185307179586 and 1.6203 Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9585803909004582 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) Multiply 6.283185307179586 and 0.6353000000000001 Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.972403145927135 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) Multiply 6.283185307179586 and -1.6203 Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9585803909004582 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) Multiply 6.283185307179586 and 0.3647 Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9642628955422949 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) Multiply 6.283185307179586 and 1.3462 Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9573848446048031 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) Multiply 6.283185307179586 and 0.7487999999999999 Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9642628955422949 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) Multiply 6.283185307179586 and -1.3462 Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9573848446048031 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) Multiply 6.283185307179586 and 0.2512 Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9721451540056394 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) Multiply 6.283185307179586 and 0.8965 Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9693654859738761 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) Multiply 6.283185307179586 and 0.8219 Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9721451540056394 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) Multiply 6.283185307179586 and -0.8965 Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9693654859738761 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) Multiply 6.283185307179586 and 0.17810000000000004 Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} names in cat = {'_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_33', '_atom_site.calc_flag', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.restraints', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_B', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_xyz', '_atom_site.fract_y_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site_aniso.U_12', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_11', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.occupancy', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.disorder_assembly', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.constraints'} names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site_aniso.U_11', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.label', '_atom_site.fract_x'] _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.0055715899384134+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9522238003557777 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) Multiply 6.283185307179586 and 1.3484 Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9381280943508415 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) Multiply 6.283185307179586 and 0.9264 Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9522238003557777 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) Multiply 6.283185307179586 and -1.3484 Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9381280943508415 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) Multiply 6.283185307179586 and 1.0736 Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.0055715899384134+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) Multiply 6.283185307179586 and 1.1461000000000001 Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) Multiply 6.283185307179586 and 0.8863 Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) Multiply 6.283185307179586 and -1.1461000000000001 Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) Multiply 6.283185307179586 and 1.1137000000000001 Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.0055715899384134+0.032j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9334169705230049 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) Multiply 6.283185307179586 and 1.4222000000000001 Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9224154421721962 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) Multiply 6.283185307179586 and 0.7192 Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9334169705230049 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) Multiply 6.283185307179586 and -1.4222000000000001 Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9224154421721962 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) Multiply 6.283185307179586 and 1.2808000000000002 Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9712231909188231 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) Multiply 6.283185307179586 and 1.6054 Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.965677067624235 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) Multiply 6.283185307179586 and 0.7806 Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9712231909188231 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) Multiply 6.283185307179586 and -1.6054 Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.965677067624235 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) Multiply 6.283185307179586 and 1.2194 Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9650402414561352 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) Multiply 6.283185307179586 and 1.6274 Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9571711735006313 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) Multiply 6.283185307179586 and 0.7133999999999999 Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9650402414561352 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) Multiply 6.283185307179586 and -1.6274 Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9571711735006313 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) Multiply 6.283185307179586 and 1.2866 Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9609561941448496 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) Multiply 6.283185307179586 and 1.8655 Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9536891756048913 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) Multiply 6.283185307179586 and 0.6321000000000002 Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9609561941448496 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) Multiply 6.283185307179586 and -1.8655 Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9536891756048913 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) Multiply 6.283185307179586 and 1.3679 Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9574668627857501 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) Multiply 6.283185307179586 and 2.0805 Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9519708993087251 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) Multiply 6.283185307179586 and 0.6253000000000001 Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9574668627857501 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) Multiply 6.283185307179586 and -2.0805 Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9519708993087251 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) Multiply 6.283185307179586 and 1.3747 Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9622950399164023 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) Multiply 6.283185307179586 and 2.0648 Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9550178966516093 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) Multiply 6.283185307179586 and 0.6908 Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9622950399164023 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) Multiply 6.283185307179586 and -2.0648 Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9550178966516093 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) Multiply 6.283185307179586 and 1.3092000000000001 Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9584279443757461 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) Multiply 6.283185307179586 and 1.8259 Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9533386884258273 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) Multiply 6.283185307179586 and 0.7690999999999999 Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9584279443757461 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) Multiply 6.283185307179586 and -1.8259 Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9533386884258273 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) Multiply 6.283185307179586 and 1.2309 Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R'} names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9624501586797809 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) Multiply 6.283185307179586 and 1.3514 Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9626367734104639 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) Multiply 6.283185307179586 and 0.8669999999999999 Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9624501586797809 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) Multiply 6.283185307179586 and -1.3514 Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9626367734104639 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] expected failure testCatKey (TestPyCIFRW.DicStructureTestCase) Test that we get a complete list of keys for child categories ... _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) Multiply 6.283185307179586 and 1.133 Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) _space_group.multiplicity: is_value True provide_value True value 4 Adding _refln.f_complex, found pre-existing names: ['_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_l', '_refln.index_h'] _refln.form_factor_table: is_value False provide_value False value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex']} Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] Function passed variables (-24.483011935688957-0.14531513873147306j) Function passed variables (-32.10013070476692-0.022105624142555236j) Function passed variables (6.968572973478574+0.03567944175180271j) Adding _refln.f_calc, found pre-existing names: ['_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_complex', '_refln.index_k', '_refln.f_meas', '_refln.index_l', '_refln.index_h'] _refln.form_factor_table: is_value False provide_value False value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.100138316239985, 6.968664313142063] Turning [24.483443179680272, 32.100138316239985, 6.968664313142063] into string Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc']} Set _refln.F_calc to derived value [24.483443179680272, 32.100138316239985, 6.968664313142063] Result: [24.483443179680272, 32.100138316239985, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 58575 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] ok testCatObj (TestPyCIFRW.DicStructureTestCase) Test that we can obtain a name by category/object specification ... Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 64629 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] ok testCatObjKey (TestPyCIFRW.DicStructureTestCase) Test that keys are correctly handled by the cat/obj table ... Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 70683 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] ok testChildPacket (TestPyCIFRW.DicStructureTestCase) Test that a case-insensitive child packet is included in attributes of parent category ... Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 76737 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] ok testChildPacketMultiKey (TestPyCIFRW.DicStructureTestCase) Test that a case-insensitive child packet is included in attributes of parent category ... skipped 'Functionality not yet implemented' testEnumDefault (TestPyCIFRW.DicStructureTestCase) Test that we can obtain enumerated values ... _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 82791 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] ok testEquivKey (TestPyCIFRW.DicStructureTestCase) Test that we can identify equivalent key datanames ... Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_atom_type.radius_bond'] Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False All recursive calls will set allow_defaults to True Recursion watch: call stack: ['_atom_type.radius_bond'] Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] Turning [0.74, 0.77, 0.37] into string Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 88845 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] ok testIntegerFilter (TestPyCIFRW.DicStructureTestCase) Test construction of a block that is filtered from another category ... Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 94899 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_detector_element', 'diffrn_radiation', 'diffrn_radiation_wavelength', 'array_structure_list', 'full_frame', 'array_structure_list_section', 'goniometer_axis', 'array_structure_list_axis', 'diffrn_data_frame', 'array_data', 'diffrn_scan_frame_axis', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'diffrn_scan_frame', 'diffrn_scan_simple_frames', 'axis', 'array_structure', 'scan_array_data', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'simple_array_axis', 'diffrn_detector', 'array_element_size', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan', 'detector_axis', 'simple_data_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'full_frame': [['_full_frame.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_axis.key Target id: _axis.vector[1] Target id: _axis.offset Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_number'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: _axis.vector Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_detector_element.key Target id: _diffrn_scan.number_of_detectors Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.id Target id: _full_frame.frame_id Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _axis.vector_convention2 Target id: _array_structure_list.id Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.system', '_axis.offset[2]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.type', '_axis.offset_convention2', '_axis.equipment', '_axis.vector', '_axis.vector[2]', '_axis.offset[3]', '_axis.key', '_axis.rotation', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment_component', '_axis.vector[3]', '_axis.id', '_axis.offset'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _diffrn_data_frame.detector_element_key Target id: _axis.offset_convention2 Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_scan_frame.key Target id: _axis.vector[2] Target id: _axis.key Target id: _full_frame.scan_id Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _array_structure_list_axis.id All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] Aliases for _diffrn_detector_monolithic.id: [] **Now constructing category diffrn_detector_monolithic using DDLm attributes** Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] Aliases for _diffrn_detector.number_of_elements: [] Executing function for _diffrn_detector.number_of_elements: _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] Function passed variables 'adscq210-sn457' names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.key'} names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes', '_diffrn_detector.id'] _diffrn_detector.layer_thickness: is_value False provide_value False value ['0.00000'] _diffrn_detector.number_of_elements: is_value True provide_value False value [1] Turning [1] into string ok testMultiPullback (TestPyCIFRW.DicStructureTestCase) Test that pullbacks with multiple matches work properly ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _diffrn_detector.number_of_elements to derived value [1] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] Source dataname set: {'number_of_elements', 'number_of_axes', 'diffrn_id', 'gain_setting', 'description', 'make', 'id', 'layer_thickness'} Target dataname set: {'id'} Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() Adding _diffrn_detector_monolithic.id, found pre-existing names: [] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} Fixing item order for ['_diffrn_detector_monolithic.id'] **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 101620 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_detector_element', 'diffrn_radiation', 'diffrn_radiation_wavelength', 'array_structure_list', 'full_frame', 'array_structure_list_section', 'goniometer_axis', 'array_structure_list_axis', 'diffrn_data_frame', 'array_data', 'diffrn_scan_frame_axis', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'diffrn_scan_frame', 'diffrn_scan_simple_frames', 'axis', 'array_structure', 'scan_array_data', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'simple_array_axis', 'diffrn_detector', 'array_element_size', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan', 'detector_axis', 'simple_data_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'full_frame': [['_full_frame.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_axis.key Target id: _axis.vector[1] Target id: _axis.offset Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_number'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: _axis.vector Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_detector_element.key Target id: _diffrn_scan.number_of_detectors Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.id Target id: _full_frame.frame_id Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _axis.vector_convention2 Target id: _array_structure_list.id Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.system', '_axis.offset[2]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.type', '_axis.offset_convention2', '_axis.equipment', '_axis.vector', '_axis.vector[2]', '_axis.offset[3]', '_axis.key', '_axis.rotation', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment_component', '_axis.vector[3]', '_axis.id', '_axis.offset'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _diffrn_data_frame.detector_element_key Target id: _axis.offset_convention2 Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_scan_frame.key Target id: _axis.vector[2] Target id: _axis.key Target id: _full_frame.scan_id Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _array_structure_list_axis.id All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_full_frame.id'] Aliases for _full_frame.id: [] **Now constructing category full_frame using DDLm attributes** Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] Aliases for _diffrn_data_frame.detector_element_key: [] Executing function for _diffrn_data_frame.detector_element_key: _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] Function passed variables 'element1' 'adscq210-sn457' Function passed variables 'element1' 'adscq210-sn457' Function passed variables 'element1' 'adscq210-sn457' Function passed variables 'element1' 'adscq210-sn457' Function passed variables 'element1' 'adscq210-sn457' Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _diffrn_data_frame.detector_element_key to derived value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] Aliases for _diffrn_detector_monolithic_element.key: [] **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] Aliases for _diffrn_detector_monolithic.id: [] **Now constructing category diffrn_detector_monolithic using DDLm attributes** Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] Aliases for _diffrn_detector.number_of_elements: [] Executing function for _diffrn_detector.number_of_elements: _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] Function passed variables 'adscq210-sn457' names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.key'} names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes', '_diffrn_detector.id'] _diffrn_detector.layer_thickness: is_value False provide_value False value ['0.00000'] _diffrn_detector.number_of_elements: is_value True provide_value False value [1] Turning [1] into string Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _diffrn_detector.number_of_elements to derived value [1] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] Source dataname set: {'number_of_elements', 'number_of_axes', 'diffrn_id', 'gain_setting', 'description', 'make', 'id', 'layer_thickness'} Target dataname set: {'id'} Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() Adding _diffrn_detector_monolithic.id, found pre-existing names: [] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} Fixing item order for ['_diffrn_detector_monolithic.id'] **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] Aliases for _diffrn_detector_element.key: [] Executing function for _diffrn_detector_element.key: _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] Function passed variables 'element1' 'adscq210-sn457' Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Source dataname set: {'reference_center_slow', 'reference_center_units', 'detector_id', 'key', 'id', 'reference_center_fast'} Target dataname set: {'key', 'id', 'detector_id'} Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] Source dataname set: {'id'} Target dataname set: {'key', 'id', 'detector_id'} Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} Fixing item order for ['_diffrn_detector_monolithic_element.key'] **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] Aliases for _diffrn_data_frame.key: [] Executing function for _diffrn_data_frame.key: _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] Function passed variables 'scan1' 'frame1' Function passed variables 'scan1' 'frame2' Function passed variables 'scan1' 'frame3' Function passed variables 'scan1' 'frame4' Function passed variables 'scan1' 'frame5' Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_key'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] Source dataname set: {'center_units', 'center_fast', 'binary_id', 'detector_element_key', 'array_id', 'center_slow', 'detector_id', 'key', 'array_section_id', 'detector_element_id', 'id', 'details', 'scan_id'} Target dataname set: {'detector_element_key', 'binary_id', 'array_id', 'frame_id', 'id', 'detector_element_id', 'scan_id'} Projecting through following datanames from diffrn_data_frame to full_frame{'binary_id', 'array_id', 'detector_element_id', 'scan_id'} _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] Source dataname set: {'key', 'id', 'detector_id'} Target dataname set: {'detector_element_key', 'binary_id', 'array_id', 'frame_id', 'id', 'detector_element_id', 'scan_id'} Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() Adding _full_frame.id, found pre-existing names: [] _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id']} Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key']} Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key'] _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id']} Adding _full_frame.array_id, found pre-existing names: ['_full_frame.binary_id', '_full_frame.id', '_full_frame.detector_element_key'] _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.array_id']} Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.binary_id', '_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id'] _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.array_id', '_full_frame.detector_element_id']} Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.binary_id', '_full_frame.detector_element_id', '_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id'] _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] ok testNewAlias (TestPyCIFRW.DicStructureTestCase) Test finding a newer form of an old dataname ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.array_id', '_full_frame.detector_element_id', '_full_frame.scan_id']} Fixing item order for ['_full_frame.id'] **Tried pullbacks, obtained for full_frame {'_full_frame.id': [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']], '_full_frame.detector_element_key': [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']], '_full_frame.binary_id': ['1', '2', '3', '4', '5'], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 108341 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] ok testOldAlias (TestPyCIFRW.DicStructureTestCase) Test finding an older form of a new dataname ... Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 114395 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] ok testPacketCalcs (TestPyCIFRW.DicStructureTestCase) Test that a star packet can calculate missing values ... Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 120449 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] Keyed packet: ['O', '0', '15.999', '12'] _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_atom_type.radius_bond'] Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] Turning [0.74, 0.77, 0.37] into string ok testPopulateFromFilter (TestPyCIFRW.DicStructureTestCase) Test population of a category that has been filtered ... Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] Turning [0.74, 0.77, 0.37] into string Compound keyed packet: ['O', '0', '15.999', '12', 0.74] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 126503 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_detector_element', 'diffrn_radiation', 'diffrn_radiation_wavelength', 'array_structure_list', 'full_frame', 'array_structure_list_section', 'goniometer_axis', 'array_structure_list_axis', 'diffrn_data_frame', 'array_data', 'diffrn_scan_frame_axis', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'diffrn_scan_frame', 'diffrn_scan_simple_frames', 'axis', 'array_structure', 'scan_array_data', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'simple_array_axis', 'diffrn_detector', 'array_element_size', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan', 'detector_axis', 'simple_data_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'full_frame': [['_full_frame.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_axis.key Target id: _axis.vector[1] Target id: _axis.offset Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_number'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: _axis.vector Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_detector_element.key Target id: _diffrn_scan.number_of_detectors Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.id Target id: _full_frame.frame_id Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _axis.vector_convention2 Target id: _array_structure_list.id Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.system', '_axis.offset[2]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.type', '_axis.offset_convention2', '_axis.equipment', '_axis.vector', '_axis.vector[2]', '_axis.offset[3]', '_axis.key', '_axis.rotation', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment_component', '_axis.vector[3]', '_axis.id', '_axis.offset'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _diffrn_data_frame.detector_element_key Target id: _axis.offset_convention2 Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_scan_frame.key Target id: _axis.vector[2] Target id: _axis.key Target id: _full_frame.scan_id Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _array_structure_list_axis.id All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_diffrn_detector.id'] Aliases for _diffrn_detector.id: [] **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] Source dataname set: {'id'} Target dataname set: {'number_of_elements', 'number_of_axes', 'diffrn_id', 'gain_setting', 'description', 'make', 'id', 'layer_thickness'} Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} Adding _diffrn_detector.id, found pre-existing names: [] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] ok testPopulateFromMultiFilters (TestPyCIFRW.DicStructureTestCase) Test population of a category that is filtered into multiple ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id']} Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector.number_of_elements: is_value True provide_value False value [1] Turning [1] into string Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id', '_diffrn_detector.number_of_elements']} Fixing item order for [] **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] _diffrn_detector.number_of_elements: is_value True provide_value False value [1] Turning [1] into string q,r = ['ADSCQ210-SN457'] , [1] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 133224 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_detector_element', 'diffrn_radiation', 'diffrn_radiation_wavelength', 'array_structure_list', 'full_frame', 'array_structure_list_section', 'goniometer_axis', 'array_structure_list_axis', 'diffrn_data_frame', 'array_data', 'diffrn_scan_frame_axis', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'diffrn_scan_frame', 'diffrn_scan_simple_frames', 'axis', 'array_structure', 'scan_array_data', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'simple_array_axis', 'diffrn_detector', 'array_element_size', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan', 'detector_axis', 'simple_data_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'full_frame': [['_full_frame.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_axis.key Target id: _axis.vector[1] Target id: _axis.offset Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_number'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: _axis.vector Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_detector_element.key Target id: _diffrn_scan.number_of_detectors Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.id Target id: _full_frame.frame_id Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _axis.vector_convention2 Target id: _array_structure_list.id Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.system', '_axis.offset[2]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.type', '_axis.offset_convention2', '_axis.equipment', '_axis.vector', '_axis.vector[2]', '_axis.offset[3]', '_axis.key', '_axis.rotation', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment_component', '_axis.vector[3]', '_axis.id', '_axis.offset'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _diffrn_data_frame.detector_element_key Target id: _axis.offset_convention2 Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_scan_frame.key Target id: _axis.vector[2] Target id: _axis.key Target id: _full_frame.scan_id Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _array_structure_list_axis.id All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_axis.key'] Aliases for _axis.key: [] **Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis'] Source dataname set: {'type', 'offset', 'id', 'vector'} Target dataname set: {'rotation', 'offset_convention2', 'offset_1', 'vector', 'vector_convention2', 'offset', 'equipment_component', 'system', 'offset_3', 'equipment', 'key', 'offset_2', 'id', 'vector_1', 'type', 'rotation_axis', 'vector_2', 'depends_on', 'vector_3'} Projecting through following datanames from goniometer_axis to axis{'type', 'offset', 'vector'} _goniometer_axis.type: is_value False provide_value False value ['rotation'] _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] Source dataname set: {'type', 'id', 'vector', 'vector_convention2', 'offset'} Target dataname set: {'rotation', 'offset_convention2', 'offset_1', 'vector', 'vector_convention2', 'offset', 'equipment_component', 'system', 'offset_3', 'equipment', 'key', 'offset_2', 'id', 'vector_1', 'type', 'rotation_axis', 'vector_2', 'depends_on', 'vector_3'} Projecting through following datanames from detector_axis to axis{'type', 'vector', 'vector_convention2', 'offset'} _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] _detector_axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] Aliases for _detector_axis.vector_convention2: [] Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False _detector_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Reverse filter: Updating _axis.type: was ['rotation'] Reverse filter: Updating _axis.vector: was [['1', '0', '0']] Reverse filter: Updating _axis.offset: was [['0', '0', '0']] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Now storing {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} Adding _axis.key, found pre-existing names: [] _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key']} Adding _axis.type, found pre-existing names: ['_axis.key'] _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type']} Adding _axis.offset, found pre-existing names: ['_axis.type', '_axis.key'] _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.offset']} Adding _axis.vector, found pre-existing names: ['_axis.offset', '_axis.type', '_axis.key'] _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.offset', '_axis.vector']} Adding _axis.equipment, found pre-existing names: ['_axis.offset', '_axis.type', '_axis.vector', '_axis.key'] _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] _axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] ok testPopulateFromPullback (TestPyCIFRW.DicStructureTestCase) Test population of a category with id items from a pulled-back category ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.offset', '_axis.vector', '_axis.equipment']} Fixing item order for ['_axis.key'] **Tried pullbacks, obtained for axis {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} Set _axis.key to derived value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] q ends up as:[['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 139945 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_detector_element', 'diffrn_radiation', 'diffrn_radiation_wavelength', 'array_structure_list', 'full_frame', 'array_structure_list_section', 'goniometer_axis', 'array_structure_list_axis', 'diffrn_data_frame', 'array_data', 'diffrn_scan_frame_axis', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'diffrn_scan_frame', 'diffrn_scan_simple_frames', 'axis', 'array_structure', 'scan_array_data', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'simple_array_axis', 'diffrn_detector', 'array_element_size', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan', 'detector_axis', 'simple_data_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'full_frame': [['_full_frame.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_axis.key Target id: _axis.vector[1] Target id: _axis.offset Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_number'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: _axis.vector Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_detector_element.key Target id: _diffrn_scan.number_of_detectors Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.id Target id: _full_frame.frame_id Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _axis.vector_convention2 Target id: _array_structure_list.id Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.system', '_axis.offset[2]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.type', '_axis.offset_convention2', '_axis.equipment', '_axis.vector', '_axis.vector[2]', '_axis.offset[3]', '_axis.key', '_axis.rotation', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment_component', '_axis.vector[3]', '_axis.id', '_axis.offset'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _diffrn_data_frame.detector_element_key Target id: _axis.offset_convention2 Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_scan_frame.key Target id: _axis.vector[2] Target id: _axis.key Target id: _full_frame.scan_id Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _array_structure_list_axis.id All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_diffrn_data_frame.key'] Aliases for _diffrn_data_frame.key: [] **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] Using _full_frame.id to populate _diffrn_data_frame.key _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] Source dataname set: {'detector_element_key', 'binary_id', 'array_id', 'frame_id', 'id', 'detector_element_id', 'scan_id'} Target dataname set: {'center_units', 'center_fast', 'binary_id', 'detector_element_key', 'array_id', 'center_slow', 'detector_id', 'key', 'array_section_id', 'detector_element_id', 'id', 'details', 'scan_id'} Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'array_id', 'detector_element_id', 'scan_id'} _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} Adding _diffrn_data_frame.key, found pre-existing names: [] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id']} Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id']} Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']} Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] ok testPopulateNonIDFromFilter (TestPyCIFRW.DicStructureTestCase) Test that duplicate datanames are populated ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']} Fixing item order for ['_diffrn_data_frame.key'] **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 146666 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_detector_element', 'diffrn_radiation', 'diffrn_radiation_wavelength', 'array_structure_list', 'full_frame', 'array_structure_list_section', 'goniometer_axis', 'array_structure_list_axis', 'diffrn_data_frame', 'array_data', 'diffrn_scan_frame_axis', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'diffrn_scan_frame', 'diffrn_scan_simple_frames', 'axis', 'array_structure', 'scan_array_data', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'simple_array_axis', 'diffrn_detector', 'array_element_size', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan', 'detector_axis', 'simple_data_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'full_frame': [['_full_frame.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_axis.key Target id: _axis.vector[1] Target id: _axis.offset Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_number'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: _axis.vector Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_detector_element.key Target id: _diffrn_scan.number_of_detectors Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.id Target id: _full_frame.frame_id Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _axis.vector_convention2 Target id: _array_structure_list.id Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.system', '_axis.offset[2]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.type', '_axis.offset_convention2', '_axis.equipment', '_axis.vector', '_axis.vector[2]', '_axis.offset[3]', '_axis.key', '_axis.rotation', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment_component', '_axis.vector[3]', '_axis.id', '_axis.offset'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _diffrn_data_frame.detector_element_key Target id: _axis.offset_convention2 Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_scan_frame.key Target id: _axis.vector[2] Target id: _axis.key Target id: _full_frame.scan_id Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _array_structure_list_axis.id All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] Aliases for _diffrn_data_frame.binary_id: [] **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] Using _full_frame.id to populate _diffrn_data_frame.key _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] Source dataname set: {'detector_element_key', 'binary_id', 'array_id', 'frame_id', 'id', 'detector_element_id', 'scan_id'} Target dataname set: {'center_units', 'center_fast', 'binary_id', 'detector_element_key', 'array_id', 'center_slow', 'detector_id', 'key', 'array_section_id', 'detector_element_id', 'id', 'details', 'scan_id'} Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'array_id', 'detector_element_id', 'scan_id'} _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} Adding _diffrn_data_frame.key, found pre-existing names: [] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id']} Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id']} Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']} Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] ok testPrintOut (TestPyCIFRW.DicStructureTestCase) Test that a block with dictionary attached can print(out string values ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']} Fixing item order for ['_diffrn_data_frame.key'] **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 153387 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' _chemical_formula.weight: is_value False provide_value False value '132.07' _cell.length_a: is_value False provide_value False value '11.520(12)' _cell.length_b: is_value False provide_value False value '11.210(11)' _cell.length_c: is_value False provide_value False value '4.920(5)' _cell.angle_alpha: is_value False provide_value False value '90.00000' _cell.angle_beta: is_value False provide_value False value '90.8331(5)' _cell.angle_gamma: is_value False provide_value False value '90.00000' _cell.volume: is_value False provide_value False value '635.3' _cell.formula_units_z: is_value False provide_value False value '4' _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' _exptl_crystal.density_meas: is_value False provide_value False value '1.234' _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] ok testPullBack (TestPyCIFRW.DicStructureTestCase) Test construction of a category that is pulled back from other categories ... _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.index_k: is_value False provide_value False value ['0', '1', '1'] _refln.index_l: is_value False provide_value False value ['3', '1', '1'] _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] _chemical_formula.sum 'C7 H6 O3' _chemical_formula.weight 132.07 _symmetry.cell_setting monoclinic _symmetry.space_group_name_H_M P_1_21/a_1 _symmetry_space_group_name_Hall -p_2yab loop_ _symmetry_equiv.pos_as_xyz '+x,+y,+z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2+x,1/2-y,+z' _cell.length_a 11.520(12) _cell.length_b 11.210(11) _cell.length_c 4.920(5) _cell.angle_alpha 90.00000 _cell.angle_beta 90.8331(5) _cell.angle_gamma 90.00000 _cell.volume 635.3 _cell.formula_units_Z 4 _exptl_crystal.density_diffrn 1.444 _exptl_crystal.density_meas 1.234 _diffrn_radiation.type 'Cu K\a' loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value lambda1 1.5418 loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.atomic_mass _atom_type.number_in_cell O 0 15.999 12 C 0 12.011 28 H 0 1.008 24 loop_ _atom_type_scat.symbol _atom_type_scat.dispersion_real _atom_type_scat.dispersion_imag _atom_type_scat.source O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site.label _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv _atom_site.adp_type _atom_site.occupancy o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 loop_ _atom_site_aniso.label _atom_site_aniso.U_11 _atom_site_aniso.U_22 _atom_site_aniso.U_33 _atom_site_aniso.U_12 _atom_site_aniso.U_13 _atom_site_aniso.U_23 o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) loop_ _model_site.id _model_site.adp_eigen_system [o1 1_555] ? [o2 1_555] ? loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_meas _refln.F_calc_xtal 0 0 3 26.557 23.993 0 1 1 33.109 32.058 1 1 1 9.008 6.604 CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 159441 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_detector_element', 'diffrn_radiation', 'diffrn_radiation_wavelength', 'array_structure_list', 'full_frame', 'array_structure_list_section', 'goniometer_axis', 'array_structure_list_axis', 'diffrn_data_frame', 'array_data', 'diffrn_scan_frame_axis', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'diffrn_scan_frame', 'diffrn_scan_simple_frames', 'axis', 'array_structure', 'scan_array_data', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'simple_array_axis', 'diffrn_detector', 'array_element_size', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan', 'detector_axis', 'simple_data_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'full_frame': [['_full_frame.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_axis.key Target id: _axis.vector[1] Target id: _axis.offset Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_number'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: _axis.vector Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_detector_element.key Target id: _diffrn_scan.number_of_detectors Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.id Target id: _full_frame.frame_id Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _axis.vector_convention2 Target id: _array_structure_list.id Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.system', '_axis.offset[2]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.type', '_axis.offset_convention2', '_axis.equipment', '_axis.vector', '_axis.vector[2]', '_axis.offset[3]', '_axis.key', '_axis.rotation', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment_component', '_axis.vector[3]', '_axis.id', '_axis.offset'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _diffrn_data_frame.detector_element_key Target id: _axis.offset_convention2 Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_scan_frame.key Target id: _axis.vector[2] Target id: _axis.key Target id: _full_frame.scan_id Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _array_structure_list_axis.id All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] Aliases for _diffrn_detector_monolithic_element.key: [] **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] Aliases for _diffrn_detector_monolithic.id: [] **Now constructing category diffrn_detector_monolithic using DDLm attributes** Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] Aliases for _diffrn_detector.number_of_elements: [] Executing function for _diffrn_detector.number_of_elements: _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] Function passed variables 'adscq210-sn457' names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.key'} names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes', '_diffrn_detector.id'] _diffrn_detector.layer_thickness: is_value False provide_value False value ['0.00000'] _diffrn_detector.number_of_elements: is_value True provide_value False value [1] Turning [1] into string Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _diffrn_detector.number_of_elements to derived value [1] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] Source dataname set: {'number_of_elements', 'number_of_axes', 'diffrn_id', 'gain_setting', 'description', 'make', 'id', 'layer_thickness'} Target dataname set: {'id'} Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() Adding _diffrn_detector_monolithic.id, found pre-existing names: [] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} Fixing item order for ['_diffrn_detector_monolithic.id'] **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] Aliases for _diffrn_detector_element.key: [] Executing function for _diffrn_detector_element.key: _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] Function passed variables 'element1' 'adscq210-sn457' Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Source dataname set: {'reference_center_slow', 'reference_center_units', 'detector_id', 'key', 'id', 'reference_center_fast'} Target dataname set: {'key', 'id', 'detector_id'} Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] Source dataname set: {'id'} Target dataname set: {'key', 'id', 'detector_id'} Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] ok testRepeatedName (TestPyCIFRW.DicStructureTestCase) Test that a repeated object_id is handled correctly ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} Fixing item order for ['_diffrn_detector_monolithic_element.key'] **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] p,q = ['ADSCQ210-SN457'] [['element1', 'adscq210-sn457']] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 166162 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] ok testTextFilter (TestPyCIFRW.DicStructureTestCase) Test construction of a block that is filtered using a text string ... Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_bg_2', '_atom_type_scat.cromer_mann_a1', '_cell.angle_beta_su', '_atom_type.atomic_mass', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_31', '_atom_site.fract_y', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_h_max', '_atom_site_aniso.b_22', '_exptl_crystal_face.diffr_psi', '_model_site.display_colour', '_geom_angle.atom_site_label_1', '_atom_sites_cartn_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.vec_2', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_3', '_geom_contact.atom_site_label_1', '_atom_site_aniso.u_23', '_diffrn_source.target', '_reflns.limit_l_min', '_atom_site_aniso.b_13_su', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a2', '_atom_site_aniso.b_33', '_diffrn_reflns.limit_l_max', '_atom_site.label_component_4', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_2', '_display_colour.blue', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_11_su', '_cell.angle_beta', '_cell_measurement_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_k_max', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_4', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_atom_type_scat.cromer_mann_b3', '_cell.angle_alpha', '_diffrn_orient_refln.angle_theta', '_atom_site.fract_y_su', '_geom_hbond.site_symmetry_a', '_atom_type_scat.dispersion_imag_mo', '_atom_site.cartn_y_su', '_atom_sites_cartn_transform.mat_12', '_geom_contact.site_symmetry_1', '_cell.length_b_su', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_6', '_atom_site_aniso.b_33_su', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_chi', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_h', '_cell.length_c', '_cell.length_a', '_geom_hbond.atom_site_label_a', '_atom_site_aniso.u_11', '_atom_site.cartn_x_su', '_atom_site_aniso.u_33_su', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_reflns.limit_h_min', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_2', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.23', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_13', '_reflns.limit_h_max', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_32', '_atom_type.element_symbol', '_atom_site.label', '_atom_sites_fract_transform.mat_11', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_exptl_crystal_face.index_k', '_atom_site_aniso.u_23_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_3', '_atom_site_aniso.u_22', '_atom_type_scat.hi_ang_fox_c3', '_refln.index_k', '_atom_site.cartn_x', '_geom_bond.site_symmetry_1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_2', '_atom_site.label_component_5', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.counts_total', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_h', '_diffrn_orient_refln.angle_phi', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_atom_site.fract_x_su', '_geom_bond.site_symmetry_2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_fox_c1', '_cell.length_a_su', '_atom_type.atomic_number', '_cell.length_c_su', '_atom_sites_cartn_transform.mat_22', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_site.fract_z', '_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.mat_12', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_22', '_display_colour.hue', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_33', '_geom_hbond.site_symmetry_d', '_diffrn_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_h', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.index_l', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_cell.angle_alpha_su', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_31', '_atom_type_scat.cromer_mann_b2', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_matrix.ub_33', '_exptl_crystal_face.index_l', '_diffrn_refln.angle_omega', '_model_site.symop', '_geom_torsion.site_symmetry_1', '_atom_site_aniso.u_12_su', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_12', '_display_colour.green', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_geom_hbond.atom_site_label_h', '_diffrn_refln.angle_theta', '_atom_site.cartn_y', '_geom_hbond.site_symmetry_h', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_0', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_geom_angle.site_symmetry_2', '_atom_site_aniso.b_22_su', '_diffrn_refln.index_k', '_geom_torsion.atom_site_label_3', '_cell_measurement_refln.index_k', '_space_group.name_schoenflies', '_diffrn_orient_refln.index_l', '_atom_type.radius_bond', '_atom_type_scat.dispersion_imag_cu', '_diffrn_standard_refln.index_k', '_atom_site.label_component_1', '_geom_angle.site_symmetry_3', '_refln.index_h', '_geom_contact.atom_site_label_2', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_23', '_diffrn_orient_refln.angle_psi', '_geom_torsion.atom_site_label_1', '_display_colour.red', '_diffrn_orient_refln.index_k', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.b_12_su', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_diffrn_standard_refln.index_h', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.11', '_atom_site.fract_x', '_diffrn_reflns_transf_matrix.13'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['atom_type_scat', 'reflns_class', 'diffrn_attenuator', 'model_site', 'diffrn_standard_refln', 'chemical_conn_bond', 'citation_author', 'space_group_wyckoff', 'atom_site_aniso', 'geom_angle', 'refine_ls_class', 'diffrn_reflns_class', 'audit_author', 'publ_manuscript_incl_extra', 'valence_ref', 'publ_author', 'space_group_generator', 'diffrn_radiation_wavelength', 'display_colour', 'diffrn_orient_refln', 'reflns_shell', 'geom_bond', 'valence_param', 'publ_body', 'diffrn_scale_group', 'atom_type', 'journal_index', 'geom_torsion', 'exptl_crystal_face', 'reflns_scale', 'cell_measurement_refln', 'chemical_conn_atom', 'audit_link', 'space_group_symop', 'refln', 'publ_contact_author', 'citation', 'audit_contact_author', 'geom_contact', 'geom_hbond', 'atom_site', 'diffrn_refln', 'citation_editor'] Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} Expansion cat/obj values: {('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13']} Keys for categories{'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_author': [['_audit_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'valence_param': [['_valence_param.id']], 'publ_body': [['_publ_body.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'audit_link': [['_audit_link.block_code']], 'space_group_symop': [['_space_group_symop.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} Doing full dictionary initialisation Target id: _refine_ls.f_calc_precision Target id: _exptl_crystal.colour Target id: _atom_sites_cartn_transform.mat_31 Target id: _cell.reciprocal_orthogonal_matrix Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _model_site.type_symbol Target id: _cell.atomic_mass Target id: _atom_sites_cartn_transform.mat_23 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _geom_hbond.angle_dha Found explicit loop category alias: a for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_type.key Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _atom_sites_fract_transform.matrix Found explicit loop category alias: a for atom_sites_fract_transform Target id: _space_group.crystal_system Target id: _refln.a_meas Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _space_group_symop.t Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _atom_sites_cartn_transform.vector Target id: _atom_site.site_symmetry_multiplicity Found explicit loop category alias: a for atom_site Target id: _refine_diff.density_max Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell_measurement_refln.hkl Found explicit loop category alias: c for cell_measurement_refln Target id: _atom_sites_cartn_transform.mat_32 Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.d_spacing Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.matrix Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _model_site.adp_eigen_system Target id: _cell.vector_a Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _refln.f_meas Target id: _cell.reciprocal_length_b Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.type_symbol Target id: _atom_sites_cartn_transform.mat_21 Target id: _geom_hbond.distance_dh Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _exptl_crystal.f_000 Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _refln.phase_calc Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_3', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.matrix_B', '_atom_site.tensor_beta', '_atom_site_aniso.B_13_su', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.label_component_0', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_11', '_atom_site.Cartn_x_su', '_atom_site.B_equiv_geom_mean', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.fract_x_su', '_atom_site.adp_type', '_atom_site_aniso.U_13_su', '_atom_site.disorder_assembly', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_22_su', '_atom_site.label_component_1', '_atom_site.fract_z', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U', '_atom_site.restraints', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.attached_hydrogens', '_atom_site.description', '_atom_site.site_symmetry_order', '_atom_site.disorder_group', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11', '_atom_site.occupancy', '_atom_site_aniso.B_33', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_23_su', '_atom_site.Cartn_y_su', '_atom_site.B_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site.Cartn_x', '_atom_site.refinement_flags', '_atom_site.fract_y_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _atom_sites_cartn_transform.mat_22 Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_torsion Syntax error at position 1410, line 172216 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_sites_cartn_transform.mat_33 Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _refln.intensity_calc Target id: _space_group_symop.seitz_matrix Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.f_squared_meas Target id: _refln.b_meas Target id: _atom_sites_cartn_transform.mat_11 Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _space_group.multiplicity Target id: _refln.f_squared_meas_su Target id: _space_group_symop.id Target id: _atom_type_scat.hi_ang_fox_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _atom_site.type_symbol Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _space_group_symop.r Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _refine_diff.density_min Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.index', '_model_site.mole_index', '_model_site.symop'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_angle_beta Found explicit loop category alias: c for cell Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_b Target id: _refln.f_meas_su Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _exptl_crystal_face.hkl Found explicit loop category alias: f for exptl_crystal_face Target id: _cell.vector_c Target id: _refln.b_calc Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: _refln.a_calc Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _refine_ls.r_factor_all Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_detector_element', 'diffrn_radiation', 'diffrn_radiation_wavelength', 'array_structure_list', 'full_frame', 'array_structure_list_section', 'goniometer_axis', 'array_structure_list_axis', 'diffrn_data_frame', 'array_data', 'diffrn_scan_frame_axis', 'diffrn_detector_axis', 'diffrn_detector_monolithic_element', 'diffrn_scan_frame', 'diffrn_scan_simple_frames', 'axis', 'array_structure', 'scan_array_data', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'array_intensities', 'simple_array_axis', 'diffrn_detector', 'array_element_size', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_detector_monolithic', 'diffrn_measurement', 'diffrn_scan_simple', 'diffrn_scan', 'detector_axis', 'simple_data_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'full_frame': [['_full_frame.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'detector_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_axis.key Target id: _axis.vector[1] Target id: _axis.offset Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_number'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: _axis.vector Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_detector_element.key Target id: _diffrn_scan.number_of_detectors Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.id Target id: _full_frame.frame_id Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _axis.vector_convention2 Target id: _array_structure_list.id Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.system', '_axis.offset[2]', '_axis.vector[1]', '_axis.vector_convention2', '_axis.type', '_axis.offset_convention2', '_axis.equipment', '_axis.vector', '_axis.vector[2]', '_axis.offset[3]', '_axis.key', '_axis.rotation', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment_component', '_axis.vector[3]', '_axis.id', '_axis.offset'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _diffrn_data_frame.detector_element_key Target id: _axis.offset_convention2 Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _diffrn_scan_frame.key Target id: _axis.vector[2] Target id: _axis.key Target id: _full_frame.scan_id Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _array_structure_list_axis.id All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_detector_axis.id'] Aliases for _detector_axis.id: [] **Now constructing category detector_axis using DDLm attributes** _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] Aliases for _axis.key: [] Executing function for _axis.key: _axis.id: is_value False provide_value True value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] Function passed variables 'goniometer_phi' 'goniometer' Function passed variables 'source' 'source' Function passed variables 'gravity' 'gravity' Function passed variables 'detector_z' 'detector' Function passed variables 'detector_y' 'detector' Function passed variables 'detector_x' 'detector' Function passed variables 'detector_pitch' 'detector' Function passed variables 'element_x' 'detector' Function passed variables 'element_y' 'detector' Adding _axis.key, found pre-existing names: ['_axis.vector[1]', '_axis.offset[3]', '_axis.type', '_axis.id', '_axis.offset[1]', '_axis.vector[3]', '_axis.equipment', '_axis.offset[2]', '_axis.depends_on', '_axis.vector[2]'] _axis.vector[1]: is_value False provide_value False value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _axis.key to derived value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Source dataname set: {'rotation', 'offset_convention2', 'offset_1', 'vector', 'vector_convention2', 'offset', 'equipment_component', 'system', 'offset_3', 'equipment', 'key', 'offset_2', 'id', 'vector_1', 'type', 'rotation_axis', 'vector_2', 'depends_on', 'vector_3'} Target dataname set: {'type', 'id', 'vector', 'vector_convention2', 'offset'} Projecting through following datanames from axis to detector_axis{'type', 'vector', 'vector_convention2', 'offset'} _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] Aliases for _axis.vector: [] Executing function for _axis.vector: _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] Function passed variables 1.0 0.0 0.0 Function passed variables 0.0 0.0 1.0 Function passed variables 0.0 -1.0 0.0 Function passed variables 0.0 0.0 -1.0 Function passed variables 0.0 1.0 0.0 Function passed variables 1.0 0.0 0.0 Function passed variables 0.0 1.0 0.0 Function passed variables 1.0 0.0 0.0 Function passed variables 0.0 1.0 0.0 Adding _axis.vector, found pre-existing names: ['_axis.vector[1]', '_axis.offset[3]', '_axis.type', '_axis.id', '_axis.offset[1]', '_axis.vector[3]', '_axis.equipment', '_axis.offset[2]', '_axis.depends_on', '_axis.vector[2]', '_axis.key'] _axis.vector[1]: is_value False provide_value False value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _axis.vector to derived value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] Aliases for _axis.vector_convention2: [] Executing function for _axis.vector_convention2: _axis.vector: is_value False provide_value True value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] Function passed variables array([1., 0., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([1., 0., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([0., 0., 1.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([0., 0., 1.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([ 0., -1., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([ 0., 0., -1.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([0., 1., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([0., 1., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([1., 0., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([1., 0., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([0., 1., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([0., 1., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([1., 0., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([1., 0., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([0., 1., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([0., 1., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Adding _axis.vector_convention2, found pre-existing names: ['_axis.vector[1]', '_axis.offset[3]', '_axis.type', '_axis.vector', '_axis.id', '_axis.offset[1]', '_axis.vector[3]', '_axis.equipment', '_axis.offset[2]', '_axis.depends_on', '_axis.vector[2]', '_axis.key'] _axis.vector[1]: is_value False provide_value False value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] _axis.vector_convention2: is_value False provide_value False value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _axis.vector_convention2 to derived value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] Aliases for _axis.offset: [] Executing function for _axis.offset: _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] Function passed variables 0.0 0.0 0.0 Function passed variables 0.0 0.0 0.0 Function passed variables 0.0 0.0 0.0 Function passed variables 0.0 0.0 0.0 Function passed variables 0.0 0.0 0.0 Function passed variables 0.0 0.0 0.0 Function passed variables 0.0 0.0 0.0 Function passed variables -105.108 107.865 0.0 Function passed variables 0.0 0.0 0.0 Adding _axis.offset, found pre-existing names: ['_axis.vector[1]', '_axis.offset[3]', '_axis.type', '_axis.vector', '_axis.id', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.equipment', '_axis.offset[2]', '_axis.depends_on', '_axis.vector[2]', '_axis.key'] _axis.vector[1]: is_value False provide_value False value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] _axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _axis.offset to derived value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] Adding _detector_axis.id, found pre-existing names: [] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id'] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.type']} Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.type', '_detector_axis.id'] _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.vector']} Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.vector', '_detector_axis.type', '_detector_axis.id'] _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] ok testAllChildren (TestPyCIFRW.DictTestCase) Test that we can pick up all children ... ok testCategoryRename (TestPyCIFRW.DictTestCase) Test that renaming a category works correctly ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.vector', '_detector_axis.vector_convention2']} Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.type', '_detector_axis.id'] _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] _detector_axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.offset']} Fixing item order for ['_detector_axis.id'] **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]]} Set _detector_axis.id to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary ok testChangeCategoryCategory (TestPyCIFRW.DictTestCase) Test that changing a category's category works ... ok testChangeItemCategory (TestPyCIFRW.DictTestCase) Test that changing an item's category works ... ok testChangeName (TestPyCIFRW.DictTestCase) Test that changing the object_id works ... ok testDanglerChildren (TestPyCIFRW.DictTestCase) Test that danglers are found when outputting ... ok testDanglers (TestPyCIFRW.DictTestCase) Test that we correctly locate missing categories ... ok testDeleteCategory (TestPyCIFRW.DictTestCase) test that we can delete whole categories ... ok testDeleteDefinition (TestPyCIFRW.DictTestCase) Test that we can delete a definition ... ok testFunnyLayout (TestPyCIFRW.DictTestCase) Test that having some of the data block at the end is OK ... Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} New name: _external_cat.junkjunk New name: _some_other_cat.more_junk Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code', 'some_other_cat', '_some_other_cat.more_junk', '_external_cat.junkjunk'] DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} ok testNewCategory (TestPyCIFRW.DictTestCase) Test that we can add a new category ... ok testNewDanglerCat (TestPyCIFRW.DictTestCase) Test that we can add a new category with external parent ... ok testNewDanglerDef (TestPyCIFRW.DictTestCase) Test that we can add a new definition with external category ... ok testNewDefinition (TestPyCIFRW.DictTestCase) Test that we can add a new definition ... ok testSemanticChildren (TestPyCIFRW.DictTestCase) Test that we can obtain the semantic children of a category ... ok testWriteDic (TestPyCIFRW.DictTestCase) Test that we can write a dictionary after adding a category ... ok testdot (TestPyCIFRW.DictTestCase) Make sure a single dot is skipped ... Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.08 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} New name: _external_cat.junkjunk DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} New name: _description.junkjunk Real name for new definition is _description.junkjunk DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} New name: _description.junkjunk Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', '_description.junkjunk', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code'] Writing DDL_DIC, All blocks output. DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary ok testnum_and_esd (TestPyCIFRW.DictTestCase) Test conversion of numbers with esds ... ok testTypeConstruct (TestPyCIFRW.FakeDicTestCase) ... ok testApostropheInOut (TestPyCIFRW.FileWriteTestCase) Test correct behaviour for values starting with apostrophes ... /usr/lib/python3.10/unittest/case.py:546: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> self.setUp() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testBadBeginning (TestPyCIFRW.FileWriteTestCase) Test that strings with forbidden beginnings round-trip OK ... ok testCopySaveFrame (TestPyCIFRW.FileWriteTestCase) Early implementations didn't copy the save frame properly ... ok testDupName (TestPyCIFRW.FileWriteTestCase) Test that duplicate blocknames are allowed in non-standard mode ... ok testEmptyDict (TestPyCIFRW.FileWriteTestCase) Test that a dictionary is processed correctly ... ok testEmptyStringInOut (TestPyCIFRW.FileWriteTestCase) An empty string is in fact kosher ... ok testFirstBlock (TestPyCIFRW.FileWriteTestCase) Test that first_block returns a block ... ok testGetLoopData (TestPyCIFRW.FileWriteTestCase) Test the get method for looped data ... ok testItemChange (TestPyCIFRW.FileWriteTestCase) Test that an item from in input file can be changed ... ok testLongStringInOut (TestPyCIFRW.FileWriteTestCase) Test writing long string in and out ... ok testLoopDataInOut (TestPyCIFRW.FileWriteTestCase) Test writing in and out loop data ... ok testLoopStringInOut (TestPyCIFRW.FileWriteTestCase) Test writing in and out string loop data ... ok testNumberInOut (TestPyCIFRW.FileWriteTestCase) Test writing number in and out ... ok testPermissiveRead (TestPyCIFRW.FileWriteTestCase) Test that stray latin-1 characters are accepted in permissive mode ... ok testPrefixProtocol (TestPyCIFRW.FileWriteTestCase) Test that pathological strings round-trip correctly ... /build/pycifrw-4znSu5/pycifrw-4.4.4/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> cif_as_text = open('tests/test.cif','r').read() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testSemiWhiteSpace (TestPyCIFRW.FileWriteTestCase) Test that white space in a semicolon string is preserved ... ok testStrayCharacter (TestPyCIFRW.FileWriteTestCase) Test that CIF1 fails with non-ASCII characters ... ok testStringInOut (TestPyCIFRW.FileWriteTestCase) Test writing short strings in and out ... ok testWrongLoop (TestPyCIFRW.FileWriteTestCase) Test derived from error observed during dREL testing ... ok testAuto (TestPyCIFRW.GrammarTestCase) Test that grammar is auto-detected ... 6:17: Trying to find one of data_value_1, start_sc_line > _item_3 [can_have_bracket_here_if_1.0] > ^ ok testCIF2 (TestPyCIFRW.GrammarTestCase) Read in a 2.0 conformant file ... ok testFlexCIF2 (TestPyCIFRW.GrammarTestCase) Test that CIF2 grammar is detected with flex tokenizer ... ok testFlexSTAR2 (TestPyCIFRW.GrammarTestCase) Read in a STAR2 conformant file with flex scanner ... ok testNew (TestPyCIFRW.GrammarTestCase) Read in a 1.0 conformant file with 1.1 grammar; should fail ... 6:17: Trying to find one of data_value_1, start_sc_line > _item_3 [can_have_bracket_here_if_1.0] > ^ ok testRoundTrip (TestPyCIFRW.GrammarTestCase) Read in STAR2, write out CIF2, read in and check ... ok testSTAR2 (TestPyCIFRW.GrammarTestCase) Read in a STAR2 conformant file ... ok testold (TestPyCIFRW.GrammarTestCase) Read in 1.0 conformant file; should not fail ... ok testAddLoopCaseReplaceColumn (TestPyCIFRW.LoopBlockTestCase) Test that a column is correctly replaced by AddToLoop ... ok testAddLoopLCaseReplaceColumn (TestPyCIFRW.LoopBlockTestCase) Duplicates an error where AddToLoop works incorrectly ... ok testAddPacket (TestPyCIFRW.LoopBlockTestCase) Test that we can add a packet ... ok testChangeOrder (TestPyCIFRW.LoopBlockTestCase) We move some stuff around ... ok testCompoundKeyPacket (TestPyCIFRW.LoopBlockTestCase) Test that a compound key can also be used ... ok testGetLoopCase (TestPyCIFRW.LoopBlockTestCase) Check that getloop works for any case ... ok testGetOrder (TestPyCIFRW.LoopBlockTestCase) Test that the correct order value is returned ... ok testIteration (TestPyCIFRW.LoopBlockTestCase) We create an iterator and iterate ... ok testKeyPacket (TestPyCIFRW.LoopBlockTestCase) Test that a packet can be returned by key value ... ok testLoop (TestPyCIFRW.LoopBlockTestCase) Check GetLoop returns values and names in matching order ... ok testLoopCharCase (TestPyCIFRW.LoopBlockTestCase) Test that upper/lower case names in loops works correctly ... ok testLoopOutputOrder (TestPyCIFRW.LoopBlockTestCase) Check that an item placed in a loop no longer appears in the output order ... ok testLoopify (TestPyCIFRW.LoopBlockTestCase) Test changing unlooped data to looped data ... ok testLoopifyCif (TestPyCIFRW.LoopBlockTestCase) Test changing unlooped data to looped data does ... ok testPacketAttr (TestPyCIFRW.LoopBlockTestCase) Test that packets have attributes ... ok testPacketContents (TestPyCIFRW.LoopBlockTestCase) Test that body of packet is filled in as well ... ok testPacketMerge (TestPyCIFRW.LoopBlockTestCase) Test that a packet can be merged with another packet ... ok testRemovePacket (TestPyCIFRW.LoopBlockTestCase) Test that removing a packet works properly ... ok testReplaceOrder (TestPyCIFRW.LoopBlockTestCase) Test that a replaced item is at the same position it ... ok testChangeParent (TestPyCIFRW.ParentChildTestCase) Test that a duplicated save frame is OK if the duplicate name is a data block ... ok testGetChildren (TestPyCIFRW.ParentChildTestCase) Test that our child blocks are constructed correctly ... ok testGetChildrenwithParent (TestPyCIFRW.ParentChildTestCase) Test that the parent is included if necessary ... ok testGetParent (TestPyCIFRW.ParentChildTestCase) Check that parent is correctly identified ... ok testGoodRead (TestPyCIFRW.ParentChildTestCase) Check that there is a top level block ... ok testRename1 (TestPyCIFRW.ParentChildTestCase) Test that re-identifying a datablock works ... ok testRename2 (TestPyCIFRW.ParentChildTestCase) Test that renamng a block works ... ok testSetParent (TestPyCIFRW.ParentChildTestCase) Test that the parent is correctly set ... ok testUnlock (TestPyCIFRW.ParentChildTestCase) Test that unlocking will change overwrite flag ... ok testLong (TestPyCIFRW.SimpleWriteTestCase) Check that a long integer is acceptable in Python 2 ... ok testNDString (TestPyCIFRW.SimpleWriteTestCase) Check that a string containing square brackets is properly quoted for CIF2.0 ... /build/pycifrw-4znSu5/pycifrw-4.4.4/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> open(self.testfile,"w").write(self.cf.WriteOut()) ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testNumpyArray (TestPyCIFRW.SimpleWriteTestCase) Check that an array can be output properly ... Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_set', 'category_key', 'enumeration_default', 'description_example', 'method', 'dictionary_valid', 'dictionary_xref', 'alias', 'dictionary_audit'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'dictionary_audit': [['_dictionary_audit.version']]} [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] WARNING: ValidCifFile will be removed in the next release. anbf_novel1.0 is a DDL1 dictionary 1 invalid items found Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). Writing Testblock, All blocks output. Writing tough_one, Found line folded string for prefixing... All blocks output. Found prefix CIF:> Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Test, All blocks output. loop_ _Item_Name_1 _item_name#2 _item_%$#3 1 'hello' 15.462 2 'good_bye' -99.34 3 'a space' 10804 4 '# 4' 0.0001 _non_loop_item 'Non loop string item' _number_item 15.65 _planet 'Saturn' _satellite 'Titan' _rings 'True' loop_ _ck_1 _Ck_2 _stuff '1' 'ho' 'Q' '1' 'ho' 'W' '1' 'ho' 'E' '2' 'ho' 'R' '2' 'ho' 'T' '2' 'ho' 'Y' '3' 'ho' 'U' '3' 'ho' 'I' '3' 'ho' 'O' Compound keyed packet: ['2', 'b', 'Y'] Keyed packet: [2, 'good_bye', -99.34] Test pack: [1, 'hello', 15.462] Test pack: [2, 'good_bye', -99.34] Test pack: [3, 'a space', 10804] Test pack: [4, '# 4', 0.0001] Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] Before packet removal loop_ _Item_Name_1 _item_name#2 _item_%$#3 1 'hello' 15.462 2 'good_bye' -99.34 3 'a space' 10804 4 '# 4' 0.0001 _non_loop_item 'Non loop string item' _number_item 15.65 _planet 'Saturn' _satellite 'Titan' _rings 'True' loop_ _ck_1 _Ck_2 _stuff '1' 'r' 'Q' '1' 'g' 'W' '1' 'b' 'E' '2' 'r' 'R' '2' 'g' 'T' '2' 'b' 'Y' '3' 'r' 'U' '3' 'g' 'I' '3' 'b' 'O' After packet 3 removal: Keyed packet: [2, 'good_bye', -99.34] Keyed packet: [4, '# 4', 0.0001] After packet removal: loop_ _Item_Name_1 _item_name#2 _item_%$#3 1 'hello' 15.462 2 'good_bye' -99.34 4 '# 4' 0.0001 _non_loop_item 'Non loop string item' _number_item 15.65 _planet 'Saturn' _satellite 'Titan' _rings 'True' loop_ _ck_1 _Ck_2 _stuff '1' 'r' 'Q' '1' 'g' 'W' '1' 'b' 'E' '2' 'r' 'R' '2' 'g' 'T' '2' 'b' 'Y' '3' 'r' 'U' '3' 'g' 'I' '3' 'b' 'O' Writing Toplevel, All blocks output. ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving and # transmission. # # For information on this file format, follow the CIF links at # http://www.iucr.org ########################################################################## data_Toplevel save_1 _s1_item1 b save_ save_12 _s12_item1 c save_ save_13 _s13_item1 d save_ save_2 _s2_item1 f save_ save_21 _s21_item1 g save_ save_211 _s211_item1 h save_ save_212 _s212_item1 i save_ save_22 _s22_item1 j save_ save_toplevel _item_1 k save_ _item_1 a _item_2 e Writing testblock, All blocks output. /build/pycifrw-4znSu5/pycifrw-4.4.4/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> open(self.testfile,"w").write(self.cf.WriteOut()) ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testNumpyLoop (TestPyCIFRW.SimpleWriteTestCase) Check that an array in a loop can be output properly ... /build/pycifrw-4znSu5/pycifrw-4.4.4/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> open(self.testfile,"w").write(self.cf.WriteOut()) ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testTripleApostropheCase (TestPyCIFRW.SyntaxErrorTestCase) ... 3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading > _item_1 ''' ''' ''' > ^ ok testTripleQuoteCase (TestPyCIFRW.SyntaxErrorTestCase) ... 3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading > _item_1 """ """ """ > ^ ok testStringInput (TestPyCIFRW.TemplateTestCase) Test that it works when passed a stringIO object ... /build/pycifrw-4znSu5/pycifrw-4.4.4/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> s = open("tests/cif_template.cif","r").read() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testTemplateInput (TestPyCIFRW.TemplateTestCase) Test that an output template is successfully input ... /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> template_string = open(template_file).read() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testTemplateOutputOrder (TestPyCIFRW.TemplateTestCase) Test that items are output in the correct order ... ok ---------------------------------------------------------------------- Ran 182 tests in 262.051s OK (skipped=1, expected failures=2) Writing testblock, All blocks output. vector is ['1', '2', '3'] Writing testblock, All blocks output. vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] next end 1 next end 78 Start 11, last_end 1 _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} Start 29, last_end 1 _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} next end 1 next end 78 Start 11, last_end 1 _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} Start 29, last_end 1 _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} next end 1 next end 78 Start 11, last_end 1 _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} Start 29, last_end 1 _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} Writing test, All blocks output. I: pybuild base:237: python3.9 setup.py test running test WARNING: Testing via this command is deprecated and will be removed in a future version. Users looking for a generic test entry point independent of test runner are encouraged to use tox. running egg_info writing PyCifRW.egg-info/PKG-INFO writing dependency_links to PyCifRW.egg-info/dependency_links.txt writing top-level names to PyCifRW.egg-info/top_level.txt reading manifest file 'PyCifRW.egg-info/SOURCES.txt' reading manifest template 'MANIFEST.in' warning: no files found matching 'src/Changelog' warning: no files found matching 'docs/*.html' warning: no files found matching 'docs/CifFile/*.html' adding license file 'LICENSE' writing manifest file 'PyCifRW.egg-info/SOURCES.txt' running build_ext copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/StarScan.cpython-39-x86_64-linux-gnu.so -> src /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py:356: SyntaxWarning: "is not" with a literal. Did you mean "!="? if do_imports is not 'No': testAddIndent (TestPyCIFRW.BasicUtilitiesTestCase) Test insertion of a line prefix ... /build/pycifrw-4znSu5/pycifrw-4.4.4/TestPyCIFRW.py:103: DeprecationWarning: Please use assertTrue instead. self.failUnless(outstring == "abc>\\\nabc>\nabc>12345\nabc>678910\nabc>\nabc>") ok testCorrectEnding (TestPyCIFRW.BasicUtilitiesTestCase) Make sure that no line feeds are added/removed ... ok testFinalBackslash (TestPyCIFRW.BasicUtilitiesTestCase) Make sure that a single final backslash is removed when unfolding ... ok testFoldingRemoval (TestPyCIFRW.BasicUtilitiesTestCase) Test that we round-trip correctly ... ok testManyLineEndings (TestPyCIFRW.BasicUtilitiesTestCase) Test that empty lines are handled OK ... ok testOptionalBreak (TestPyCIFRW.BasicUtilitiesTestCase) Test that internal whitespace is used to break ... ok testPlainLineFolding (TestPyCIFRW.BasicUtilitiesTestCase) Test that we can fold a line correctly ... ok testPreWrappedFolding (TestPyCIFRW.BasicUtilitiesTestCase) Test that pre-wrapped lines are untouched ... ok testPrefixAndFold (TestPyCIFRW.BasicUtilitiesTestCase) Test reversible folding and indenting ... ok testRemoveIndent (TestPyCIFRW.BasicUtilitiesTestCase) Test removal of a line prefix ... ok testReverseIndent (TestPyCIFRW.BasicUtilitiesTestCase) Test reversible indentation of line ... ok testStarList (TestPyCIFRW.BasicUtilitiesTestCase) Test that starlists allow comma-based access ... ok testStringiness (TestPyCIFRW.BasicUtilitiesTestCase) Check that we can detect string-valued items correctly ... ok testTrailingBackslash (TestPyCIFRW.BasicUtilitiesTestCase) Make sure that a trailing backslash is not removed ... ok testTrickyFoldingRemoval (TestPyCIFRW.BasicUtilitiesTestCase) Try to produce a tough string for unfolding ... ok testAddToLoop (TestPyCIFRW.BlockChangeTestCase) Test adding to a loop ... ok testBadAddToLoop (TestPyCIFRW.BlockChangeTestCase) Test incorrect loop addition ... ok testChangeLoop (TestPyCIFRW.BlockChangeTestCase) Test changing pre-existing item in loop ... ok testDataNameCase (TestPyCIFRW.BlockChangeTestCase) Test same name, different case causes error ... ok testFromBlockSet (TestPyCIFRW.BlockChangeTestCase) Test that we can use a CifBlock to set a CifBlock ... ok testFullLoopRemove (TestPyCIFRW.BlockChangeTestCase) Check removal of all loop items ... ok testGetOperation (TestPyCIFRW.BlockChangeTestCase) Test the get mapping call ... ok testLoopRemove (TestPyCIFRW.BlockChangeTestCase) Check item deletion inside loop ... ok testSimpleRemove (TestPyCIFRW.BlockChangeTestCase) Check item deletion outside loop ... ok testBlockName (TestPyCIFRW.BlockNameTestCase) Make sure long block names cause errors ... ok testBlockOverwrite (TestPyCIFRW.BlockNameTestCase) Upper/lower case should be seen as identical ... ok testEmptyBlock (TestPyCIFRW.BlockNameTestCase) Test that empty blocks are not the same object ... ok testOutputOrder (TestPyCIFRW.BlockOutputOrderTestCase) ... /usr/lib/python3.9/unittest/case.py:550: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> method() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testBadNameSet (TestPyCIFRW.BlockRWTestCase) test setting names with bad characters ... ok testBadStringSet (TestPyCIFRW.BlockRWTestCase) test setting values with bad characters ... ok testEmptyString (TestPyCIFRW.BlockRWTestCase) An empty string is, in fact, legal ... ok testMoreBadStrings (TestPyCIFRW.BlockRWTestCase) ... ok testStringSet (TestPyCIFRW.BlockRWTestCase) test string setting ... ok testTooLongLoopSet (TestPyCIFRW.BlockRWTestCase) test setting overlong data names in a loop ... ok testTooLongSet (TestPyCIFRW.BlockRWTestCase) test setting overlong data names ... ok testTupleComplexSet (TestPyCIFRW.BlockRWTestCase) DEPRECATED: Test setting multiple names in loop ... ok testTupleNumberSet (TestPyCIFRW.BlockRWTestCase) Test tuple setting with numbers ... ok testItemEnum (TestPyCIFRW.DDL1TestCase) Test that enumerations are understood ... ok testItemEsd (TestPyCIFRW.DDL1TestCase) Test that non-esd items are not allowed with esds ... ok testItemLooping (TestPyCIFRW.DDL1TestCase) test that list yes/no/both works ... ok testItemRange (TestPyCIFRW.DDL1TestCase) Test that ranges are correctly handled ... ok testItemType (TestPyCIFRW.DDL1TestCase) Test that types are correctly checked and reported ... ok testListReference (TestPyCIFRW.DDL1TestCase) Test that _list_reference is handled correctly ... ok testParentChild (TestPyCIFRW.DDL1TestCase) Test that non-matching values are reported ... ok testReport (TestPyCIFRW.DDL1TestCase) ... ok testUniqueness (TestPyCIFRW.DDL1TestCase) Test that non-unique values are found ... ok testUnknownItem (TestPyCIFRW.DDL1TestCase) Test that an unknown item returns a key error ... ok testMandatory (TestPyCIFRW.DDLmDicTestCase) Test that missing mandatory items are found ... /usr/lib/python3/dist-packages/ply/lex.py:767: DeprecationWarning: Flags not at the start of the expression '(?P(?i)ELS' (truncated) c = re.compile('(?P<%s>%s)' % (fname, _get_regex(f)), self.reflags) /usr/lib/python3/dist-packages/ply/lex.py:505: DeprecationWarning: Flags not at the start of the expression '(?P(\\+\\+=)|' (truncated) lexre = re.compile(regex, reflags) WARNING: Token 'CASE' defined, but not used WARNING: Token 'COMMENT' defined, but not used WARNING: Token 'DEFAULT' defined, but not used WARNING: Token 'ELLIPSIS' defined, but not used WARNING: Token 'ESCAPE_NEWLINE' defined, but not used WARNING: Token 'SWITCH' defined, but not used WARNING: Token 'WHERE' defined, but not used WARNING: There are 7 unused tokens WARNING: Symbol 'exprlist' is unreachable Generating LALR tables WARNING: 14 shift/reduce conflicts /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py:582: ResourceWarning: unclosed file <_io.TextIOWrapper name='/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/parser.out' mode='w' encoding='UTF-8'> parser = yacc.yacc() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testNotMissingKey (TestPyCIFRW.DDLmDicTestCase) Test that a key that should be present is detected ... ok testProhibited (TestPyCIFRW.DDLmDicTestCase) Test that prohibited items are found ... ok testUnKeyed (TestPyCIFRW.DDLmDicTestCase) Test that a missing key is found ... No folding in input string... Converted 12345 678910 to abc>\ abc> abc>12345 abc>678910 abc> abc> Found line folded string for prefixing... Found prefix CIF> "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "CIF>\\\\\nCIF>\nCIF>123456789\\\nCIF>0\\\\\nCIF>\nCIF> r t s\\\nCIF> 345 19\nCIF>\nCIF>life don't\\\nCIF> talk\\\nCIF> to me\\\nCIF> about\\\nCIF> life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" Found prefix abc> Removed indent: '12345\n678910\n\n' No folding in input string... Found prefix cif>< Before indenting: '12345\n678910\n\n' After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' After unindent: '12345\n678910\n\n' numpy data: array(1) loop_ _item_name_1 _item_name#2 _item_%$#3 _address _address2 1 'hello' 15.462 '1 high street' 'Ecuador' 2 'good_bye' -99.34 '2 high street' 'Bolivia' 3 'a space' 10804 '3 high street' 'Colombia' 4 '# 4' 0.0001 '4 high st' 'Mehico' _non_loop_item 'Non loop string item' _number_item 15.65 _planet 'Saturn' _satellite 'Titan' _rings 'True' Before: loop_ _item_name_1 _item_name#2 _item_%$#3 1 'hello' 15.462 2 'good_bye' -99.34 3 'a space' 10804 4 '# 4' 0.0001 _non_loop_item 'Non loop string item' _number_item 15.65 _planet 'Saturn' _satellite 'Titan' _rings 'True' After: loop_ _item_name_1 _item_%$#3 1 15.462 2 -99.34 3 10804 4 0.0001 _non_loop_item 'Non loop string item' _number_item 15.65 _planet 'Saturn' _satellite 'Titan' _rings 'True' cf.standard is None ['testa', 'testb', 'testc', 'testd'] Writing testa, Writing testb, Writing testc, Writing testd, All blocks output. Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. Not matched: [] Validating block global, scope Datablock Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] Validating block ii, scope Datablock cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. cif_core.dic2.3.1 is a DDL1 dictionary WARNING: ValidCifFile will be removed in the next release. DDL_DIC3.11.05 is a DDLm dictionary Import mode All applied to following frames ['_units.code'] COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} Doing full dictionary initialisation Target id: _import.get Found explicit loop category alias: i for import Target id: _dictionary_valid.application DDL_DIC3.11.05 is a DDLm dictionary Import mode All applied to following frames ['_units.code'] COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} Doing full dictionary initialisation Target id: _import.get Found explicit loop category alias: i for import Target id: _dictionary_valid.application {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} DDL_DIC3.11.05 is a DDLm dictionary Import mode All applied to following frames ['_units.code'] COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} Doing full dictionary initialisation Target id: _import.get Found explicit loop category alias: i for import Target id: _dictionary_valid.application DDL_DIC3.11.05 is a DDLm dictionary Import mode All applied to following frames ['_units.code'] COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} ok testUnlooped (TestPyCIFRW.DDLmDicTestCase) Test that unloopable data items are found ... ok testWrongLoop (TestPyCIFRW.DDLmDicTestCase) Test that non-co-loopable data items are found ... ok testHeavyImport (TestPyCIFRW.DDLmImportCase) Test that enumerated types were imported correctly ... Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} Doing full dictionary initialisation Target id: _import.get Found explicit loop category alias: i for import Target id: _dictionary_valid.application DDL_DIC3.11.05 is a DDLm dictionary Import mode All applied to following frames ['_units.code'] COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} Doing full dictionary initialisation Target id: _import.get Found explicit loop category alias: i for import Target id: _dictionary_valid.application DDL_DIC3.11.05 is a DDLm dictionary Import mode All applied to following frames ['_units.code'] COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} Doing full dictionary initialisation Target id: _import.get Found explicit loop category alias: i for import Target id: _dictionary_valid.application CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} CIF_CORE3.0.06 is a DDLm dictionary Import mode contents applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] Importing following frames in mode contents [('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}])] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode contents applied to following frames [] Importing following frames in mode contents [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode contents applied to following frames [] Importing following frames in mode contents [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} ok testLightFullImport (TestPyCIFRW.DDLmImportCase) Test that we properly import nested dictionaries ... Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} CIF_CORE3.0.06 is a DDLm dictionary Import mode contents applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] Importing following frames in mode contents [('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}])] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode contents applied to following frames [] Importing following frames in mode contents [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode contents applied to following frames [] Importing following frames in mode contents [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} CIF_MER2.4 is a DDLm dictionary Import mode Full applied to following frames ['pd_group'] Importing following frames in mode Full [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] CIF_CORE3.0.06 is a DDLm dictionary Import mode Full applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] Importing following frames in mode Full [('_diffrn_orient_matrix.ub_11', []), ('_diffrn_reflns_transf_matrix.11', []), ('_diffrn_refln.angle_psi', []), ('_geom_angle.site_symmetry_2', []), ('_atom_site.label_component_1', []), ('_atom_sites_fract_transform.vec_2', []), ('_atom_site_aniso.b_11', []), ('_atom_site_aniso.b_33_su', []), ('_atom_site_aniso.b_23', []), ('_atom_sites_cartn_transform.vec_1', []), ('_diffrn_refln.counts_bg_2', []), ('_atom_type.element_symbol', []), ('_geom_hbond.atom_site_label_a', []), ('_cell.angle_gamma_su', []), ('_atom_site_aniso.u_13_su', []), ('_atom_sites_fract_transform.mat_32', []), ('_cell.angle_alpha_su', []), ('_cell.angle_beta', []), ('_atom_site_aniso.u_11', []), ('_atom_site_aniso.b_11_su', []), ('_exptl_crystal_face.diffr_psi', []), ('_atom_site_aniso.b_13', []), ('_geom_torsion.site_symmetry_1', []), ('_atom_type_scat.cromer_mann_a3', []), ('_atom_site.fract_y', []), ('_atom_sites_cartn_transform.mat_22', []), ('_geom_bond.atom_site_label_2', []), ('_atom_type_scat.cromer_mann_b4', []), ('_model_site.display_colour', []), ('_atom_site.label_component_4', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_type_scat.cromer_mann_b1', []), ('_cell.length_a_su', []), ('_atom_site.cartn_y_su', []), ('_diffrn_standard_refln.index_h', []), ('_atom_site.cartn_z', []), ('_diffrn_refln.index_h', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_atom_site.label', []), ('_diffrn_reflns_transf_matrix.22', []), ('_atom_sites_fract_transform.mat_13', []), ('_atom_site.cartn_y', []), ('_atom_sites_cartn_transform.mat_23', []), ('_geom_torsion.atom_site_label_2', []), ('_diffrn_reflns_transf_matrix.31', []), ('_diffrn_orient_matrix.ub_32', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_sites_fract_transform.vec_1', []), ('_refln.index_h', []), ('_geom_contact.site_symmetry_1', []), ('_diffrn_orient_matrix.ub_31', []), ('_diffrn_reflns.limit_l_max', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_site.label_component_6', []), ('_atom_type_scat.cromer_mann_a4', []), ('_reflns.limit_k_min', []), ('_diffrn_reflns.limit_h_min', []), ('_atom_type_scat.dispersion_real_mo', []), ('_diffrn_orient_refln.angle_phi', []), ('_diffrn_orient_refln.index_h', []), ('_cell_measurement_refln.index_h', []), ('_atom_site_aniso.u_11_su', []), ('_atom_type.radius_bond', []), ('_atom_sites_cartn_transform.vec_3', []), ('_diffrn_refln.angle_chi', []), ('_model_site.symop', []), ('_atom_site_aniso.b_12', []), ('_atom_sites_fract_transform.mat_31', []), ('_exptl_crystal_face.diffr_chi', []), ('_atom_sites_fract_transform.vec_3', []), ('_exptl_crystal_face.diffr_kappa', []), ('_diffrn_refln.index_l', []), ('_cell_measurement_refln.index_l', []), ('_exptl_crystal_face.index_k', []), ('_diffrn_orient_refln.angle_omega', []), ('_diffrn_standard_refln.index_l', []), ('_atom_site_aniso.u_12_su', []), ('_reflns.limit_k_max', []), ('_exptl_crystal_face.index_h', []), ('_geom_bond.site_symmetry_1', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_geom_bond.site_symmetry_2', []), ('_atom_type_scat.cromer_mann_b2', []), ('_reflns.limit_l_max', []), ('_exptl_crystal_face.index_l', []), ('_diffrn_refln.counts_total', []), ('_atom_site.cartn_x', []), ('_atom_site_aniso.u_23', []), ('_diffrn_refln.index_k', []), ('_atom_type_scat.cromer_mann_a1', []), ('_cell.length_b', []), ('_diffrn_reflns.limit_k_max', []), ('_space_group.name_h-m_ref', []), ('_diffrn_refln.angle_theta', []), ('_display_colour.hue', []), ('_atom_type.atomic_number', []), ('_atom_type.display_colour', []), ('_diffrn_orient_matrix.ub_33', []), ('_atom_site_aniso.b_22', []), ('_cell.angle_gamma', []), ('_atom_type_scat.cromer_mann_c', []), ('_diffrn_orient_matrix.ub_12', []), ('_geom_angle.atom_site_label_1', []), ('_atom_site.fract_z_su', []), ('_atom_type_scat.dispersion_real_cu', []), ('_geom_contact.atom_site_label_2', []), ('_atom_sites_fract_transform.mat_21', []), ('_atom_site.cartn_x_su', []), ('_diffrn_reflns_transf_matrix.33', []), ('_atom_site_aniso.b_33', []), ('_atom_site_aniso.u_22', []), ('_geom_hbond.site_symmetry_d', []), ('_geom_angle.atom_site_label_3', []), ('_atom_site_aniso.u_23_su', []), ('_atom_sites_fract_transform.mat_11', []), ('_diffrn_refln.counts_bg_1', []), ('_cell.length_c', []), ('_exptl_crystal_face.diffr_phi', []), ('_diffrn_orient_matrix.ub_23', []), ('_cell.length_c_su', []), ('_diffrn_source.target', []), ('_geom_torsion.site_symmetry_3', []), ('_atom_site.fract_z', []), ('_reflns.limit_h_min', []), ('_atom_site_aniso.u_33', []), ('_cell.length_a', []), ('_display_colour.green', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_diffrn_refln.counts_net', []), ('_atom_sites_fract_transform.mat_12', []), ('_atom_site_aniso.u_12', []), ('_cell.angle_alpha', []), ('_atom_sites_cartn_transform.mat_33', []), ('_diffrn_orient_matrix.ub_22', []), ('_exptl_crystal_appearance.hue', []), ('_diffrn_orient_matrix.ub_21', []), ('_atom_sites_cartn_transform.mat_32', []), ('_atom_site.fract_x_su', []), ('_atom_type.electron_count', []), ('_geom_angle.site_symmetry_1', []), ('_geom_contact.atom_site_label_1', []), ('_atom_sites_cartn_transform.mat_12', []), ('_atom_site.label_component_2', []), ('_atom_sites_cartn_transform.mat_13', []), ('_diffrn_orient_refln.angle_chi', []), ('_geom_hbond.atom_site_label_h', []), ('_geom_hbond.site_symmetry_a', []), ('_geom_torsion.site_symmetry_4', []), ('_atom_site_aniso.b_22_su', []), ('_diffrn_refln.angle_omega', []), ('_atom_site.cartn_z_su', []), ('_refln.index_k', []), ('_atom_sites_fract_transform.mat_22', []), ('_diffrn_refln.angle_kappa', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_diffrn_orient_refln.angle_theta', []), ('_space_group.name_schoenflies', []), ('_atom_site.label_component_0', []), ('_geom_torsion.atom_site_label_3', []), ('_diffrn_reflns_transf_matrix.21', []), ('_display_colour.blue', []), ('_atom_type_scat.cromer_mann_a2', []), ('_diffrn_reflns_transf_matrix.32', []), ('_diffrn_reflns_transf_matrix.13', []), ('_atom_site_aniso.u_22_su', []), ('_display_colour.red', []), ('_diffrn_refln.angle_phi', []), ('_atom_site.label_component_5', []), ('_atom_site_aniso.u_13', []), ('_geom_torsion.atom_site_label_1', []), ('_diffrn_reflns.limit_h_max', []), ('_reflns.limit_h_max', []), ('_cell.length_b_su', []), ('_diffrn_orient_matrix.ub_13', []), ('_atom_site_aniso.b_12_su', []), ('_atom_site_aniso.b_13_su', []), ('_diffrn_orient_refln.angle_psi', []), ('_cell_measurement_refln.index_k', []), ('_atom_site_aniso.u_33_su', []), ('_geom_torsion.atom_site_label_4', []), ('_atom_sites_cartn_transform.mat_21', []), ('_diffrn_orient_refln.angle_kappa', []), ('_diffrn_reflns.limit_k_min', []), ('_diffrn_reflns_transf_matrix.12', []), ('_atom_type_scat.cromer_mann_b3', []), ('_atom_site_aniso.b_23_su', []), ('_refln.index_l', []), ('_atom_site.fract_y_su', []), ('_atom_site.label_component_3', []), ('_atom_type.atomic_mass', []), ('_geom_hbond.site_symmetry_h', []), ('_atom_sites_fract_transform.mat_33', []), ('_atom_site.fract_x', []), ('_reflns.limit_l_min', []), ('_diffrn_orient_refln.index_l', []), ('_diffrn_refln.counts_peak', []), ('_diffrn_standard_refln.index_k', []), ('_diffrn_orient_refln.index_k', []), ('_geom_hbond.atom_site_label_d', []), ('_geom_contact.site_symmetry_2', []), ('_geom_bond.atom_site_label_1', []), ('_cell.angle_beta_su', []), ('_atom_sites_cartn_transform.mat_11', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_geom_angle.site_symmetry_3', []), ('_diffrn_reflns_transf_matrix.23', []), ('_atom_sites_cartn_transform.mat_31', []), ('_diffrn_reflns.limit_l_min', [])] ok testLightImport (TestPyCIFRW.DDLmImportCase) Test that light importation succeeds ... Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/cif_core_ddlm.dic to cached dictionaries Loopable cats:['refln', 'pd_calc', 'pd_block_diffractogram'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_calc': [['_pd_calc.point_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']]} CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} CIF_CORE3.0.06 is a DDLm dictionary Import mode contents applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] Importing following frames in mode contents [('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}])] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode contents applied to following frames [] Importing following frames in mode contents [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode contents applied to following frames [] Importing following frames in mode contents [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} ok testRoundTrip (TestPyCIFRW.DDLmTestCase) Test that a DDLm file can be read in, written out and read in again ... ok testTables (TestPyCIFRW.DDLmTestCase) Test that DDLm tables are properly parsed ... ok testTables2 (TestPyCIFRW.DDLmTestCase) Test that a plain table is properly parsed ... ok testTables3 (TestPyCIFRW.DDLmTestCase) Test that a nested structure is properly parsed ... ok testTripleQuote (TestPyCIFRW.DDLmTestCase) Test that triple quoted values are treated correctly ... ok testUnNest (TestPyCIFRW.DDLmTestCase) Test that we can convert a nested save frame STAR2 file to a non-nested file ... /usr/lib/python3.9/unittest/case.py:550: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> method() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testgood (TestPyCIFRW.DDLmTestCase) Read in 1.2 conformant file: should succeed ... ok testold (TestPyCIFRW.DDLmTestCase) Read in 1.2 nonconformant file; should fail ... ok testListConversion (TestPyCIFRW.DDLmValueTestCase) ... ok testMatrixConversion (TestPyCIFRW.DDLmValueTestCase) ... ok testSimpleListConversion (TestPyCIFRW.DDLmValueTestCase) ... ok testSingleConversion (TestPyCIFRW.DDLmValueTestCase) ... ok testTypeInterpretation (TestPyCIFRW.DDLmValueTestCase) Test that we decode DDLm type.contents correctly ... ok testValuesReturned (TestPyCIFRW.DDLmValueTestCase) Test that values are returned transparently converted when a dictionary is supplied ... ok testCalcOldAlias (TestPyCIFRW.DicEvalTestCase) Test that a calculation is performed for an old dataname ... Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Writing Test, WARNING: following blocks not output: ['savelevel1', 'savelevel2'] The comma is ok if, the quotes are ok Writing Test, All blocks output. Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] ['Real', 'Real', 'Real'] ['Real', ['Integer', 'Real'], 'Real'] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 2370 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop _cell.volume: is_value False provide_value False value '635.3' CalcOldAlias target is '635.3' All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_cell_volume'] Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] Executing function for _cell.volume: Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] Aliases for _cell.vector_a: [] Executing function for _cell.vector_a: Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] Executing function for _cell.orthogonal_matrix: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. return numpy.matrix(input_arg),True /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. return matrix(data, dtype=dtype, copy=False) ok testCategoryMethod (TestPyCIFRW.DicEvalTestCase) Test that a category method calculates and updates ... Multiply 11.52 and 0.9998942911478927 Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] Executing function for _cell.reciprocal_angle_gamma: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 6.123233995736766e-17 and -0.014539825647274367 _cell.angle_gamma: is_value False provide_value True value '90.00000' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 1.0 and 0.9998942911478927 Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 Multiply 11.518782234023725 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' Multiply -1 and 11.52 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply -11.52 and 0.9998942911478927 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Multiply -11.518782234023725 and -1.6081226496766364e-16 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and -0.014539825647274367 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 6.123233995736766e-17 _cell.length_c: is_value False provide_value True value '4.920(5)' Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] Aliases for _cell.vector_b: [] Executing function for _cell.vector_b: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] Executing function for _cell.vector_c: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) Set _cell.vector_c to derived value array([0. , 0. , 4.92]) Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) Set _cell_volume to derived value 635.2977003095574 CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 8424 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop All recursive calls will set allow_defaults to False Recursion watch: call stack: ['model_site'] Aliases for model_site: [] **Tried pullbacks, obtained for MODEL {} Executing function for model_site: names in cat = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site_aniso.ratio', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site.tensor_beta', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.fract_y', '_atom_site.B_iso_or_equiv_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} names in cat -> ['_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.label', '_atom_site.occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site.fract_y'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] Executing function for _atom_site.fract_xyz: _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] Function passed variables 0.5505 0.6374 0.1605 Function passed variables 0.4009 0.5162 0.229 Function passed variables 0.2501 0.5707 0.6014 Function passed variables 0.417 0.693 0.4954 Function passed variables 0.3145 0.6704 0.6425 Function passed variables 0.2789 0.7488 0.8378 Function passed variables 0.3417 0.8529 0.8859 Function passed variables 0.4445 0.8778 0.7425 Function passed variables 0.4797 0.7975 0.5487 Function passed variables 0.4549 0.6092 0.2873 Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] Aliases for _atom_sites_cartn_transform.matrix: [] **Tried pullbacks, obtained for atom_sites_Cartn_transform {} Executing function for _atom_sites_cartn_transform.matrix: Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] Aliases for _atom_sites_cartn_transform.mat_11: [] **Tried pullbacks, obtained for atom_sites_Cartn_transform {} Executing function for _atom_sites_cartn_transform.mat_11: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and 0.9998942911478927 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] Executing function for _cell.reciprocal_angle_gamma: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 6.123233995736766e-17 and -0.014539825647274367 _cell.angle_gamma: is_value False provide_value True value '90.00000' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 1.0 and 0.9998942911478927 Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 Multiply 11.518782234023725 and 1.0 Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] Aliases for _atom_sites_cartn_transform.mat_12: [] Executing function for _atom_sites_cartn_transform.mat_12: Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] Aliases for _atom_sites_cartn_transform.mat_13: [] Executing function for _atom_sites_cartn_transform.mat_13: Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] Aliases for _atom_sites_cartn_transform.mat_21: [] Executing function for _atom_sites_cartn_transform.mat_21: _cell.length_a: is_value False provide_value True value '11.520(12)' Multiply -1 and 11.52 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply -11.52 and 0.9998942911478927 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Multiply -11.518782234023725 and -1.6081226496766364e-16 Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] Aliases for _atom_sites_cartn_transform.mat_22: [] Executing function for _atom_sites_cartn_transform.mat_22: _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 1.0 Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] Aliases for _atom_sites_cartn_transform.mat_23: [] Executing function for _atom_sites_cartn_transform.mat_23: Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] Aliases for _atom_sites_cartn_transform.mat_31: [] Executing function for _atom_sites_cartn_transform.mat_31: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and -0.014539825647274367 Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] Aliases for _atom_sites_cartn_transform.mat_32: [] Executing function for _atom_sites_cartn_transform.mat_32: _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 6.123233995736766e-17 Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] Aliases for _atom_sites_cartn_transform.mat_33: [] Executing function for _atom_sites_cartn_transform.mat_33: _cell.length_c: is_value False provide_value True value '4.920(5)' Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 Set _atom_sites_cartn_transform.matrix to derived value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and [0.5505, 0.6374, 0.1605] Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] Executing function for _atom_site.type_symbol: _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Function passed variables 'o1' Function passed variables 'o2' Function passed variables 'o3' Function passed variables 'c1' Function passed variables 'c2' Function passed variables 'c3' Function passed variables 'c4' Function passed variables 'c5' Function passed variables 'c6' Function passed variables 'c7' Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] Keyed packet: ['o', 0, 15.999, 12.0] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False Derivation of _atom_type.radius_bond failed, None returned Warning: no way of deriving item model_site, allow_defaults is False All recursive calls will set allow_defaults to True Recursion watch: call stack: ['model_site'] Aliases for model_site: [] **Tried pullbacks, obtained for MODEL {} Executing function for model_site: names in cat = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site_aniso.ratio', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site.tensor_beta', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.fract_y', '_atom_site.B_iso_or_equiv_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} names in cat -> ['_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_xyz'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] Keyed packet: ['o', 0, 15.999, 12.0] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.oxidation_number'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] Keyed packet: ['o', 0, 15.999, 12.0, 0.74] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] Executing function for _atom_type.radius_contact: _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] Function passed variables 0.74 Function passed variables 0.77 Function passed variables 0.37 Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.radius_bond', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.oxidation_number'] _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] Turning [0.74, 0.77, 0.37] into string _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] **Tried pullbacks, obtained for geom {} Set _geom.bond_distance_min to derived value 0.2 :3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. Removal Warning: [['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] Set _geom.bond_distance_incr to derived value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Recursion watch: call stack: ['model_site', '_space_group_symop.r'] Aliases for _space_group_symop.r: [] Executing function for _space_group_symop.r: Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] Aliases for _space_group_symop.seitz_matrix: [] Executing function for _space_group_symop.seitz_matrix: _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Function passed variables '+x,+y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Function passed variables '1/2-x,1/2+y,-z' Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Function passed variables '-x,-y,-z' Multiply -1 and 1 Multiply -1 and 1 Multiply -1 and 1 Function passed variables '1/2+x,1/2-y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and array([0.5505, 0.6374, 0.1605]) Recursion watch: call stack: ['model_site', '_space_group_symop.t'] Aliases for _space_group_symop.t: [] Executing function for _space_group_symop.t: _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]) Function passed variables array([[-1. , 0. , 0. , 0.5], [ 0. , 1. , 0. , 0.5], [ 0. , 0. , -1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Function passed variables array([[-1., 0., 0., 0.], [ 0., -1., 0., 0.], [ 0., 0., -1., 0.], [ 0., 0., 0., 1.]]) Function passed variables array([[ 1. , 0. , 0. , 0.5], [ 0. , -1. , 0. , 0.5], [ 0. , 0. , 1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 2] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 3] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 4] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 5] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 6] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 7] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 8] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 9] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 10] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) _geom.bond_distance_incr: is_value True provide_value True value 0.2 names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) Adding _model_site.label, found pre-existing names: [] _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label']} Adding _model_site.symop, found pre-existing names: ['_model_site.label'] _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _model_site.symop: is_value False provide_value True value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop']} Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] _model_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz']} Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.fract_xyz'] _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz']} Adding _model_site.radius_bond, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz'] _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] _model_site.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond']} Adding _model_site.radius_contact, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz'] _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] _model_site.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact']} Adding _model_site.index, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.radius_contact'] _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] _model_site.index: is_value True provide_value True value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index']} Adding _model_site.mole_index, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.radius_contact'] _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] _model_site.mole_index: is_value True provide_value True value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index', '_model_site.mole_index']} Fixing item order for [] Set model_site to derived value {'_model_site.label': ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'], '_model_site.symop': ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'], '_model_site.fract_xyz': [array([0.5505, 0.6374, 0.1605]), array([0.4549, 0.6092, 0.2873]), array([0.4009, 0.5162, 0.229 ]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.4797, 0.7975, 0.5487]), array([0.2501, 0.5707, 0.6014]), array([0.2789, 0.7488, 0.8378]), array([0.4445, 0.8778, 0.7425]), array([0.3417, 0.8529, 0.8859]), array([0.4009, 0.5162, 0.229 ]), array([0.2501, 0.5707, 0.6014]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.2789, 0.7488, 0.8378]), array([0.3417, 0.8529, 0.8859]), array([0.4445, 0.8778, 0.7425]), array([0.4797, 0.7975, 0.5487]), array([0.4549, 0.6092, 0.2873])], '_model_site.Cartn_xyz': [array([6.34108962, 7.145254 , 0.69745192]), array([5.23989404, 6.829132 , 1.3373208 ]), array([4.6178798 , 5.786602 , 1.05952973]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([5.52555984, 8.939975 , 2.61925483]), array([2.88084744, 6.397547 , 2.91699655]), array([3.21258837, 8.394048 , 4.07526059]), array([5.1200987 , 9.840138 , 3.57864679]), array([3.93596789, 9.561009 , 4.30139366]), array([4.6178798 , 5.786602 , 1.05952973]), array([2.88084744, 6.397547 , 2.91699655]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([3.21258837, 8.394048 , 4.07526059]), array([3.93596789, 9.561009 , 4.30139366]), array([5.1200987 , 9.840138 , 3.57864679]), array([5.52555984, 8.939975 , 2.61925483]), array([5.23989404, 6.829132 , 1.3373208 ])], '_model_site.radius_bond': [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77], '_model_site.radius_contact': [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02], '_model_site.index': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19], '_model_site.mole_index': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]} **Updated block: _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' _chemical_formula.weight: is_value False provide_value False value '132.07' _space_group.crystal_system: is_value False provide_value False value 'monoclinic' _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' _space_group.name_hall: is_value False provide_value False value '-p_2yab' _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _cell.length_a: is_value False provide_value False value '11.520(12)' _cell.length_b: is_value False provide_value False value '11.210(11)' _cell.length_c: is_value False provide_value False value '4.920(5)' _cell.angle_alpha: is_value False provide_value False value '90.00000' _cell.angle_beta: is_value False provide_value False value '90.8331(5)' _cell.angle_gamma: is_value False provide_value False value '90.00000' _cell.volume: is_value False provide_value False value '635.3' _cell.formula_units_z: is_value False provide_value False value '4' _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' _exptl_crystal.density_meas: is_value False provide_value False value '1.234' _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] Turning [0.74, 0.77, 0.37] into string _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] Turning [1.99, 2.02, 1.62] into string _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.index_k: is_value False provide_value False value ['0', '1', '1'] _refln.index_l: is_value False provide_value False value ['3', '1', '1'] _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 Turning 90.00000000000001 into string _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 Turning 11.518782234023725 into string _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 Turning 0.0 into string _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 Turning 0.0 into string _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 Turning 1.8523614607226397e-15 into string _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 Turning 11.21 into string _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 Turning 0.0 into string _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 Turning -0.1674987914566007 into string _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 Turning 6.864145309220915e-16 into string _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 Turning 4.92 into string _atom_sites_cartn_transform.matrix: is_value False provide_value False value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] _geom.bond_distance_min: is_value True provide_value False value 0.2 Turning 0.2 into string _geom.bond_distance_incr: is_value True provide_value False value 0.2 Turning 0.2 into string _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] _model_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string _model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string _model_site.mole_index: is_value True provide_value False value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string _chemical_formula.sum 'C7 H6 O3' _chemical_formula.weight 132.07 _space_group.crystal_system monoclinic _space_group.name_H-M_full P_1_21/a_1 _space_group.name_Hall -p_2yab loop_ _space_group_symop.operation_xyz _space_group_symop.seitz_matrix _space_group_symop.r _space_group_symop.t '+x,+y,+z' [[1.0 0.0 0.0 0.0] [0.0 1.0 0.0 0.0] [0.0 0.0 1.0 0.0] [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] [0.0 1.0 0.0] [0.0 0.0 1.0]] [0.0 0.0 0.0] '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] [0.0 1.0 0.0 0.5] [0.0 0.0 -1.0 0.0] [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] [0.0 1.0 0.0] [0.0 0.0 -1.0]] [0.5 0.5 0.0] '-x,-y,-z' [[-1.0 0.0 0.0 0.0] [0.0 -1.0 0.0 0.0] [0.0 0.0 -1.0 0.0] [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] [0.0 -1.0 0.0] [0.0 0.0 -1.0]] [0.0 0.0 0.0] '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] [0.0 -1.0 0.0 0.5] [0.0 0.0 1.0 0.0] [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] [0.0 -1.0 0.0] [0.0 0.0 1.0]] [0.5 0.5 0.0] _cell.length_a 11.520(12) _cell.length_b 11.210(11) _cell.length_c 4.920(5) _cell.angle_alpha 90.00000 _cell.angle_beta 90.8331(5) _cell.angle_gamma 90.00000 _cell.volume 635.3 _cell.formula_units_Z 4 _exptl_crystal.density_diffrn 1.444 _exptl_crystal.density_meas 1.234 _diffrn_radiation.type 'Cu K\a' loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value lambda1 1.5418 loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.atomic_mass _atom_type.number_in_cell _atom_type.radius_bond _atom_type.radius_contact O 0 15.999 12 0.74 1.99 C 0 12.011 28 0.77 2.02 H 0 1.008 24 0.37 1.62 loop_ _atom_type_scat.symbol _atom_type_scat.dispersion_real _atom_type_scat.dispersion_imag _atom_type_scat.source O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site.label _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv _atom_site.adp_type _atom_site.occupancy _atom_site.fract_xyz _atom_site.type_symbol o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 [0.5505 0.6374 0.1605] o o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c loop_ _atom_site_aniso.label _atom_site_aniso.U_11 _atom_site_aniso.U_22 _atom_site_aniso.U_33 _atom_site_aniso.U_12 _atom_site_aniso.U_13 _atom_site_aniso.U_23 o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_meas _refln.F_calc 0 0 3 26.557 23.993 0 1 1 33.109 32.058 1 1 1 9.008 6.604 _cell.reciprocal_angle_gamma 90.00000000000001 _atom_sites_cartn_transform.mat_11 11.518782234023725 _atom_sites_cartn_transform.mat_12 0.0 _atom_sites_cartn_transform.mat_13 0.0 _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 _atom_sites_cartn_transform.mat_22 11.21 _atom_sites_cartn_transform.mat_23 0.0 _atom_sites_cartn_transform.mat_31 -0.1674987914566007 _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 _atom_sites_cartn_transform.mat_33 4.92 _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] [1.8523614607226397e-15 11.21 0.0] [-0.1674987914566007 6.864145309220915e-16 4.92]] _geom.bond_distance_min 0.2 _geom.bond_distance_incr 0.2 loop_ _model_site.label _model_site.symop _model_site.fract_xyz _model_site.Cartn_xyz _model_site.radius_bond _model_site.radius_contact _model_site.index _model_site.mole_index o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 7.145254000000001 0.6974519153031418] 0.74 1.99 1 1 c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 1.3373207997663927] 0.77 2.02 2 1 o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 1.0595297345050492] 0.74 1.99 3 1 c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 2.3675210039625982] 0.77 2.02 4 1 c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 3.1084216300868994] 0.77 2.02 5 1 c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 2.619254829738269] 0.77 2.02 6 1 o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 2.9169965522567045] 0.74 1.99 7 1 c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 4.075260587062755] 0.77 2.02 8 1 c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 3.578646787197542] 0.77 2.02 9 1 c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 4.30139366295928] 0.77 2.02 10 1 o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 1.0595297345050492] 0.74 1.99 11 2 o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 2.9169965522567045] 0.74 1.99 12 3 c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 2.3675210039625982] 0.77 2.02 13 4 c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 3.1084216300868994] 0.77 2.02 14 5 c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 4.075260587062755] 0.77 2.02 15 6 c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 4.30139366295928] 0.77 2.02 16 7 c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 3.578646787197542] 0.77 2.02 17 8 c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 2.619254829738269] 0.77 2.02 18 9 c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 1.3373207997663927] 0.77 2.02 19 10 ok testCellVolume (TestPyCIFRW.DicEvalTestCase) ... CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 14478 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop _cell.volume: is_value False provide_value False value '635.3' All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_cell.volume'] Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] Executing function for _cell.volume: Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] Aliases for _cell.vector_a: [] Executing function for _cell.vector_a: Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] Executing function for _cell.orthogonal_matrix: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' ok testDensity (TestPyCIFRW.DicEvalTestCase) ... Multiply 11.52 and 0.9998942911478927 Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] Executing function for _cell.reciprocal_angle_gamma: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 6.123233995736766e-17 and -0.014539825647274367 _cell.angle_gamma: is_value False provide_value True value '90.00000' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 1.0 and 0.9998942911478927 Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 Multiply 11.518782234023725 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' Multiply -1 and 11.52 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply -11.52 and 0.9998942911478927 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Multiply -11.518782234023725 and -1.6081226496766364e-16 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and -0.014539825647274367 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 6.123233995736766e-17 _cell.length_c: is_value False provide_value True value '4.920(5)' Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] Aliases for _cell.vector_b: [] Executing function for _cell.vector_b: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] Executing function for _cell.vector_c: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) Set _cell.vector_c to derived value array([0. , 0. , 4.92]) Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) Set _cell.volume to derived value 635.2977003095574 Result: 635.2977003095574 Target: '635.3' CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 20532 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] Executing function for _exptl_crystal.density_diffrn: Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] Executing function for _cell.atomic_mass: ok testEigenSystem (TestPyCIFRW.DicEvalTestCase) Test that question marks are seen as missing values ... names in cat = {'_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type.radius_bond', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type.number_in_cell', '_atom_type.display_colour', '_atom_type_scat.dispersion', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.electron_count', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_cu', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.element_symbol', '_atom_type_scat.source'} names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] Multiply 12.0 and 15.999 _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] Multiply 28.0 and 12.011 _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] Multiply 24.0 and 1.008 Set _cell.atomic_mass to derived value 552.488 Multiply 1.6605 and 552.488 _cell.volume: is_value False provide_value True value '635.3' Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 Result: 1.4440521391468601 Target: '1.444' CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 26586 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_model_site.adp_eigen_system'] Aliases for _model_site.adp_eigen_system: [] Executing function for _model_site.adp_eigen_system: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] Executing function for _model_site.adp_matrix_beta: _model_site.label: is_value False provide_value True value ['o1', 'o2'] _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] Function passed variables 'o1' '1_555' _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] Executing function for _space_group_symop.id: _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Function passed variables 0 Function passed variables 1 Function passed variables 2 Function passed variables 3 Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.id to derived value [1, 2, 3, 4] Test key is [1, 2, 3, 4] Getting packet for key 1 _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] Keyed packet: ['+x,+y,+z', 1] Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] Aliases for _space_group_symop.R: [] Executing function for _space_group_symop.R: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] Aliases for _space_group_symop.seitz_matrix: [] Executing function for _space_group_symop.seitz_matrix: _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Function passed variables '+x,+y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Function passed variables '1/2-x,1/2+y,-z' Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Function passed variables '-x,-y,-z' Multiply -1 and 1 Multiply -1 and 1 Multiply -1 and 1 Function passed variables '1/2+x,1/2-y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]), array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]])] Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] Executing function for _atom_site.tensor_beta: _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] Function passed variables 'o1' 'uani' 0.035 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] Aliases for _atom_site_aniso.matrix_u: [] Executing function for _atom_site_aniso.matrix_u: _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13'] _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] Aliases for _cell.convert_uij_to_betaij: [] Executing function for _cell.convert_uij_to_betaij: Multiply 1.4142 and 3.141592653589793 Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] Executing function for _cell.reciprocal_length_a: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a'] Aliases for _cell.reciprocal_vector_a: [] Executing function for _cell.reciprocal_vector_a: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b'] Aliases for _cell.vector_b: [] Executing function for _cell.vector_b: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] Executing function for _cell.orthogonal_matrix: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and 0.9998942911478927 Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] Executing function for _cell.reciprocal_angle_gamma: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 6.123233995736766e-17 and -0.014539825647274367 _cell.angle_gamma: is_value False provide_value True value '90.00000' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 1.0 and 0.9998942911478927 Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 Multiply 11.518782234023725 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' Multiply -1 and 11.52 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply -11.52 and 0.9998942911478927 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Multiply -11.518782234023725 and -1.6081226496766364e-16 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and -0.014539825647274367 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 6.123233995736766e-17 _cell.length_c: is_value False provide_value True value '4.920(5)' Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_c'] Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] Executing function for _cell.vector_c: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) Set _cell.vector_c to derived value array([0. , 0. , 4.92]) _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) Set _cell.reciprocal_length_a to derived value 0.08681441838501497 Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] Executing function for _cell.reciprocal_length_b: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b'] Aliases for _cell.reciprocal_vector_b: [] Executing function for _cell.reciprocal_vector_b: _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b', '_cell.vector_a'] Aliases for _cell.vector_a: [] Executing function for _cell.vector_a: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) Set _cell.reciprocal_length_b to derived value 0.08920574309994762 Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] Executing function for _cell.reciprocal_length_c: Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c', '_cell.reciprocal_vector_c'] Aliases for _cell.reciprocal_vector_c: [] Executing function for _cell.reciprocal_vector_c: _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) Set _cell.reciprocal_length_c to derived value 0.20327278451125455 Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], [0. , 0.08920574, 0. ], [0. , 0. , 0.20327278]]) Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Multiply matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], [-0.00317061, 0.01307879, -0.00277429], [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'o2' 'uiso' 0.033 None Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] Aliases for _cell.convert_uiso_to_uij: [] Executing function for _cell.convert_uiso_to_uij: _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] Executing function for _cell.reciprocal_angle_beta: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 6.123233995736766e-17 and 6.123233995736766e-17 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 1.0 and 1.0 Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] Executing function for _cell.reciprocal_angle_alpha: _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply -0.014539825647274367 and 6.123233995736766e-17 _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 0.9998942911478927 and 1.0 Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'o3' 'uani' 0.043 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [ 0.018, -0.007, 0.064]]) Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], [-0.00118898, 0.01307879, -0.00277429], [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c1' 'uani' 0.029 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], [ 0. , 0.036, -0.004], [ 0.005, -0.004, 0.023]]) Multiply matrix([[ 0.01079967, 0. , 0.00192851], [ 0. , 0.01426777, -0.00158531], [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c2' 'uani' 0.031 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], [ 0.003, 0.032, -0.007], [ 0.003, -0.007, 0.035]]) Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], [ 0.00118898, 0.01268246, -0.00277429], [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c3' 'uani' 0.04 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], [ 0.011, 0.041, -0.01 ], [ 0.003, -0.01 , 0.035]]) Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], [ 0.0043596 , 0.0162494 , -0.00396327], [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c4' 'uani' 0.045 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], [ 0.014, 0.034, -0.01 ], [-0.006, -0.01 , 0.045]]) Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], [ 0.00554858, 0.01347511, -0.00396327], [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c5' 'uani' 0.045 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], [ 0.011, 0.042, -0.01 ], [-0.002, -0.01 , 0.035]]) Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], [ 0.0043596 , 0.01664573, -0.00396327], [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c6' 'uani' 0.038 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], [ 0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]]) Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], [ 0.00118898, 0.0103045 , -0.00198163], [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c7' 'uani' 0.029 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], [ 0.005, 0.028, -0.002], [ 0.006, -0.002, 0.031]]) Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], [ 0.00198163, 0.01109715, -0.00079265], [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]])] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] Aliases for _space_group_symop.RT: [] Executing function for _space_group_symop.RT: _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Function passed variables array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Function passed variables array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Function passed variables array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]), array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]), array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]])] Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Function passed variables 'o2' '1_555' _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], [-0.008, 0.031, -0.01 ], [ 0.015, -0.01 , 0.04 ]])] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]), array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]), array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]])] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] ok testEmptyKey (TestPyCIFRW.DicEvalTestCase) Test that empty keys are not stored ... Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], [-0.01370887, 0.05810675, -0.02808647], [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) Multiply 2 and 9.869604401089358 Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], [-1.54074396e-33, 5.81067512e-02, -2.09831779e-17], [-1.82145965e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) Multiply 2 and 9.869604401089358 Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.label'] _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _model_site.adp_eigen_system to derived value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] adp eigensystem is: [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 32640 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] Keyed packet: ['O', '0', '15.999', '12'] All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_atom_type_scat.symbol'] Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] **Tried pullbacks, obtained for atom_type_scat {} Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False All recursive calls will set allow_defaults to True ok testFullCalcAlias (TestPyCIFRW.DicEvalTestCase) Test that a calculation is performed if dependent datanames ... Recursion watch: call stack: ['_atom_type_scat.symbol'] Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] **Tried pullbacks, obtained for atom_type_scat {} Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_atom_type_scat.symbol'] Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] **Tried pullbacks, obtained for atom_type_scat {} Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 38694 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_refln.F_calc'] Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] Executing function for _refln.f_calc: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] Aliases for _refln.f_complex: [] Executing function for _refln.f_complex: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] Executing function for _refln.hkl: _refln.index_h: is_value False provide_value True value ['0', '0', '1'] _refln.index_k: is_value False provide_value True value ['0', '1', '1'] _refln.index_l: is_value False provide_value True value ['3', '1', '1'] Function passed variables 0 0 3 Function passed variables 0 1 1 Function passed variables 1 1 1 Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_k', '_refln.index_l'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl']} Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] Executing function for _refln.form_factor_table: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] Executing function for _refln.sin_theta_over_lambda: _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Function passed variables array([0, 0, 3]) Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] Aliases for _cell.reciprocal_metric_tensor: [] Executing function for _cell.reciprocal_metric_tensor: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] Aliases for _cell.reciprocal_vector_a: [] Executing function for _cell.reciprocal_vector_a: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] Aliases for _cell.vector_b: [] Executing function for _cell.vector_b: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] Executing function for _cell.orthogonal_matrix: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and 0.9998942911478927 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] Executing function for _cell.reciprocal_angle_gamma: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 6.123233995736766e-17 and -0.014539825647274367 _cell.angle_gamma: is_value False provide_value True value '90.00000' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 1.0 and 0.9998942911478927 Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 Multiply 11.518782234023725 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' Multiply -1 and 11.52 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply -11.52 and 0.9998942911478927 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Multiply -11.518782234023725 and -1.6081226496766364e-16 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and -0.014539825647274367 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 6.123233995736766e-17 _cell.length_c: is_value False provide_value True value '4.920(5)' Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] Executing function for _cell.vector_c: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) Set _cell.vector_c to derived value array([0. , 0. , 4.92]) _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] Aliases for _cell.reciprocal_vector_b: [] Executing function for _cell.reciprocal_vector_b: _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] Aliases for _cell.vector_a: [] Executing function for _cell.vector_a: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] Aliases for _cell.reciprocal_vector_c: [] Executing function for _cell.reciprocal_vector_c: _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) Function passed variables array([0, 1, 1]) _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) Function passed variables array([1, 1, 1]) _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_k', '_refln.index_l'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Function passed variables 0.3049091767668818 names in cat = {'_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type.radius_bond', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type.number_in_cell', '_atom_type.display_colour', '_atom_type_scat.dispersion', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.electron_count', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_cu', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.element_symbol', '_atom_type_scat.source'} names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False Derivation of _diffrn_radiation.probe failed, None returned Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False Derivation of _refln.form_factor_table failed, None returned Warning: no way of deriving item _refln.f_complex, allow_defaults is False Derivation of _refln.f_complex failed, None returned Warning: no way of deriving item _refln.f_calc, allow_defaults is False All recursive calls will set allow_defaults to True Recursion watch: call stack: ['_refln.F_calc'] Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] Executing function for _refln.f_calc: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] Aliases for _refln.f_complex: [] Executing function for _refln.f_complex: _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] Executing function for _refln.form_factor_table: _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Function passed variables 0.3049091767668818 names in cat = {'_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type.radius_bond', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type.number_in_cell', '_atom_type.display_colour', '_atom_type_scat.dispersion', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.electron_count', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_cu', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.element_symbol', '_atom_type_scat.source'} names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] Set _diffrn_radiation.probe to derived value 'x-ray' Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] Aliases for _atom_type_scat.cromer_mann_coeffs: [] Executing function for _atom_type_scat.cromer_mann_coeffs: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] Aliases for _atom_type_scat.cromer_mann_c: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] Aliases for _atom_type_scat.cromer_mann_a1: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] Aliases for _atom_type_scat.cromer_mann_b1: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] Aliases for _atom_type_scat.cromer_mann_a2: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_b1: is_value True provide_value False value [13.2771, 20.8439, 10.5109] Turning [13.2771, 20.8439, 10.5109] into string _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] Aliases for _atom_type_scat.cromer_mann_b2: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_b1: is_value True provide_value False value [13.2771, 20.8439, 10.5109] Turning [13.2771, 20.8439, 10.5109] into string _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] Aliases for _atom_type_scat.cromer_mann_a3: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_b1: is_value True provide_value False value [13.2771, 20.8439, 10.5109] Turning [13.2771, 20.8439, 10.5109] into string _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] Aliases for _atom_type_scat.cromer_mann_b3: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] Aliases for _atom_type_scat.cromer_mann_a4: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] Aliases for _atom_type_scat.cromer_mann_b4: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 13.2771 Multiply -13.2771 and 0.3049091767668818 Multiply -4.048309630851566 and 0.3049091767668818 Multiply 3.0485 and 0.2910189898159272 Multiply -1 and 5.7011 Multiply -5.7011 and 0.3049091767668818 Multiply -1.7383177076656697 and 0.3049091767668818 Multiply 2.2868 and 0.5885878879015392 Multiply -1 and 0.3239 Multiply -0.3239 and 0.3049091767668818 Multiply -0.09876008235479301 and 0.3049091767668818 Multiply 1.5463 and 0.9703360197013864 Multiply -1 and 32.9089 Multiply -32.9089 and 0.3049091767668818 Multiply -10.034225607303636 and 0.3049091767668818 Multiply 0.867 and 0.04690985632547547 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 20.8439 Multiply -20.8439 and 0.3049091767668818 Multiply -6.355496389611208 and 0.3049091767668818 Multiply 2.31 and 0.14401336487207397 Multiply -1 and 10.2075 Multiply -10.2075 and 0.3049091767668818 Multiply -3.1123604218479457 and 0.3049091767668818 Multiply 1.02 and 0.3871328922666994 Multiply -1 and 0.5687 Multiply -0.5687 and 0.3049091767668818 Multiply -0.17340184882732568 and 0.3049091767668818 Multiply 1.5886 and 0.9485015883890924 Multiply -1 and 51.6512 Multiply -51.6512 and 0.3049091767668818 Multiply -15.748924871021565 and 0.3049091767668818 Multiply 0.865 and 0.008213372031351644 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 10.5109 Multiply -10.5109 and 0.3049091767668818 Multiply -3.204869866079018 and 0.3049091767668818 Multiply 0.493002 and 0.3763656132000126 Multiply -1 and 26.1257 Multiply -26.1257 and 0.3049091767668818 Multiply -7.965965679458523 and 0.3049091767668818 Multiply 0.322912 and 0.08813407561264751 Multiply -1 and 3.14236 Multiply -3.14236 and 0.3049091767668818 Multiply -0.9581344007051786 and 0.3049091767668818 Multiply 0.140191 and 0.746661030437359 Multiply -1 and 57.7997 Multiply -57.7997 and 0.3049091767668818 Multiply -17.62365894437274 and 0.3049091767668818 Multiply 0.04081 and 0.004637335421289799 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Function passed variables 0.11099266814183356 names in cat = {'_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type.radius_bond', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type.number_in_cell', '_atom_type.display_colour', '_atom_type_scat.dispersion', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.electron_count', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_cu', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.element_symbol', '_atom_type_scat.source'} names in cat -> ['_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] _atom_type_scat.Cromer_Mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 13.2771 Multiply -13.2771 and 0.11099266814183356 Multiply -1.4736607541859386 and 0.11099266814183356 Multiply 3.0485 and 0.8491108472655889 Multiply -1 and 5.7011 Multiply -5.7011 and 0.11099266814183356 Multiply -0.6327803003434074 and 0.11099266814183356 Multiply 2.2868 and 0.9321756896230838 Multiply -1 and 0.3239 Multiply -0.3239 and 0.11099266814183356 Multiply -0.035950525211139894 and 0.11099266814183356 Multiply 1.5463 and 0.9960177057338953 Multiply -1 and 32.9089 Multiply -32.9089 and 0.11099266814183356 Multiply -3.652646616612787 and 0.11099266814183356 Multiply 0.867 and 0.6666987436723895 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 20.8439 Multiply -20.8439 and 0.11099266814183356 Multiply -2.3135200754815646 and 0.11099266814183356 Multiply 2.31 and 0.7735354603668174 Multiply -1 and 10.2075 Multiply -10.2075 and 0.11099266814183356 Multiply -1.132957660057766 and 0.11099266814183356 Multiply 1.02 and 0.8818352837078964 Multiply -1 and 0.5687 Multiply -0.5687 and 0.11099266814183356 Multiply -0.06312153037226075 and 0.11099266814183356 Multiply 1.5886 and 0.9930184579202513 Multiply -1 and 51.6512 Multiply -51.6512 and 0.11099266814183356 Multiply -5.732904500727474 and 0.11099266814183356 Multiply 0.865 and 0.5292415332474728 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 10.5109 Multiply -10.5109 and 0.11099266814183356 Multiply -1.1666328355719984 and 0.11099266814183356 Multiply 0.493002 and 0.8785454022227172 Multiply -1 and 26.1257 Multiply -26.1257 and 0.11099266814183356 Multiply -2.899761150073101 and 0.11099266814183356 Multiply 0.322912 and 0.7248052890535748 Multiply -1 and 3.14236 Multiply -3.14236 and 0.11099266814183356 Multiply -0.3487789206621721 and 0.11099266814183356 Multiply 0.140191 and 0.9620278265607721 Multiply -1 and 57.7997 Multiply -57.7997 and 0.11099266814183356 Multiply -6.415342920797538 and 0.11099266814183356 Multiply 0.04081 and 0.49063440175116685 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Function passed variables 0.11971570659257973 names in cat = {'_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type.radius_bond', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type.number_in_cell', '_atom_type.display_colour', '_atom_type_scat.dispersion', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.electron_count', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_cu', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.element_symbol', '_atom_type_scat.source'} names in cat -> ['_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] _atom_type_scat.Cromer_Mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 13.2771 Multiply -13.2771 and 0.11971570659257973 Multiply -1.5894774080003404 and 0.11971570659257973 Multiply 3.0485 and 0.8267231443789187 Multiply -1 and 5.7011 Multiply -5.7011 and 0.11971570659257973 Multiply -0.6825112148549564 and 0.11971570659257973 Multiply 2.2868 and 0.9215416430914565 Multiply -1 and 0.3239 Multiply -0.3239 and 0.11971570659257973 Multiply -0.038775917365336574 and 0.11971570659257973 Multiply 1.5463 and 0.9953686714839597 Multiply -1 and 32.9089 Multiply -32.9089 and 0.11971570659257973 Multiply -3.9397122166845473 and 0.11971570659257973 Multiply 0.867 and 0.6239747152965283 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 20.8439 Multiply -20.8439 and 0.11971570659257973 Multiply -2.495342216645073 and 0.11971570659257973 Multiply 2.31 and 0.7417584286682923 Multiply -1 and 10.2075 Multiply -10.2075 and 0.11971570659257973 Multiply -1.2219980750437576 and 0.11971570659257973 Multiply 1.02 and 0.8639050923674326 Multiply -1 and 0.5687 Multiply -0.5687 and 0.11971570659257973 Multiply -0.06808232233920009 and 0.11971570659257973 Multiply 1.5886 and 0.9918826021322389 Multiply -1 and 51.6512 Multiply -51.6512 and 0.11971570659257973 Multiply -6.183459904354654 and 0.11971570659257973 Multiply 0.865 and 0.4769911834315143 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 10.5109 Multiply -10.5109 and 0.11971570659257973 Multiply -1.258319820423946 and 0.11971570659257973 Multiply 0.493002 and 0.8601567435315477 Multiply -1 and 26.1257 Multiply -26.1257 and 0.11971570659257973 Multiply -3.12765663572576 and 0.11971570659257973 Multiply 0.322912 and 0.6876814038335245 Multiply -1 and 3.14236 Multiply -3.14236 and 0.11971570659257973 Multiply -0.3761898477682588 and 0.11971570659257973 Multiply 0.140191 and 0.9559632257698577 Multiply -1 and 57.7997 Multiply -57.7997 and 0.11971570659257973 Multiply -6.919531926339131 and 0.11971570659257973 Multiply 0.04081 and 0.43675772011205416 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas', '_refln.index_k', '_refln.index_l'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} names in cat = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site_aniso.ratio', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site.tensor_beta', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.fract_y', '_atom_site.B_iso_or_equiv_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} names in cat -> ['_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.label', '_atom_site.occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site.fract_y'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] Executing function for _atom_site.site_symmetry_multiplicity: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] Executing function for _atom_site.fract_xyz: _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] Function passed variables 0.5505 0.6374 0.1605 Function passed variables 0.4009 0.5162 0.229 Function passed variables 0.2501 0.5707 0.6014 Function passed variables 0.417 0.693 0.4954 Function passed variables 0.3145 0.6704 0.6425 Function passed variables 0.2789 0.7488 0.8378 Function passed variables 0.3417 0.8529 0.8859 Function passed variables 0.4445 0.8778 0.7425 Function passed variables 0.4797 0.7975 0.5487 Function passed variables 0.4549 0.6092 0.2873 Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Function passed variables [0.5505, 0.6374, 0.1605] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] Aliases for _space_group_symop.r: [] Executing function for _space_group_symop.r: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] Aliases for _space_group_symop.seitz_matrix: [] Executing function for _space_group_symop.seitz_matrix: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Function passed variables '+x,+y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Function passed variables '1/2-x,1/2+y,-z' Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Function passed variables '-x,-y,-z' Multiply -1 and 1 Multiply -1 and 1 Multiply -1 and 1 Function passed variables '1/2+x,1/2-y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Adding _space_group_symop.seitz_matrix, found pre-existing names: [] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix']} Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r']} Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] Aliases for _space_group_symop.t: [] Executing function for _space_group_symop.t: _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]) Function passed variables array([[-1. , 0. , 0. , 0.5], [ 0. , 1. , 0. , 0.5], [ 0. , 0. , -1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Function passed variables array([[-1., 0., 0., 0.], [ 0., -1., 0., 0.], [ 0., 0., -1., 0.], [ 0., 0., 0., 1.]]) Function passed variables array([[ 1. , 0. , 0. , 0.5], [ 0. , -1. , 0. , 0.5], [ 0. , 0. , 1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix'] _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] Aliases for _space_group.multiplicity: [] Executing function for _space_group.multiplicity: names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Set _space_group.multiplicity to derived value 4 Function passed variables [0.4009, 0.5162, 0.229] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.2501, 0.5707, 0.6014] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.417, 0.693, 0.4954] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.3145, 0.6704, 0.6425] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.2789, 0.7488, 0.8378] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.3417, 0.8529, 0.8859] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4445, 0.8778, 0.7425] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4797, 0.7975, 0.5487] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4549, 0.6092, 0.2873] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] Executing function for _atom_site.type_symbol: _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Function passed variables 'o1' Function passed variables 'o2' Function passed variables 'o3' Function passed variables 'c1' Function passed variables 'c2' Function passed variables 'c3' Function passed variables 'c4' Function passed variables 'c5' Function passed variables 'c6' Function passed variables 'c7' Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] Executing function for _atom_type_scat.dispersion: _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] Function passed variables 0.047 0.032 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] Aliases for _reflns.apply_dispersion_to_fcalc: [] **Tried pullbacks, obtained for reflns {} Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' Function passed variables 0.017 0.009 _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' Function passed variables 0.0 0.0 _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (4.072055605205534+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] Executing function for _atom_site.tensor_beta: _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] Function passed variables 'o1' 'uani' 0.035 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] Aliases for _atom_site_aniso.matrix_u: [] Executing function for _atom_site_aniso.matrix_u: _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13'] _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] Aliases for _cell.convert_uij_to_betaij: [] Executing function for _cell.convert_uij_to_betaij: Multiply 1.4142 and 3.141592653589793 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] Executing function for _cell.reciprocal_length_a: _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Set _cell.reciprocal_length_a to derived value 0.08681441838501497 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] Executing function for _cell.reciprocal_length_b: _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] Set _cell.reciprocal_length_b to derived value 0.08920574309994762 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] Executing function for _cell.reciprocal_length_c: _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] Set _cell.reciprocal_length_c to derived value 0.20327278451125455 Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], [0. , 0.08920574, 0. ], [0. , 0. , 0.20327278]]) Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Multiply matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], [-0.00317061, 0.01307879, -0.00277429], [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'o2' 'uiso' 0.033 None Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] Aliases for _cell.convert_uiso_to_uij: [] Executing function for _cell.convert_uiso_to_uij: _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] Executing function for _cell.reciprocal_angle_beta: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 6.123233995736766e-17 and 6.123233995736766e-17 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 1.0 and 1.0 Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] Executing function for _cell.reciprocal_angle_alpha: _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply -0.014539825647274367 and 6.123233995736766e-17 _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 0.9998942911478927 and 1.0 Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'o3' 'uani' 0.043 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [ 0.018, -0.007, 0.064]]) Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], [-0.00118898, 0.01307879, -0.00277429], [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c1' 'uani' 0.029 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], [ 0. , 0.036, -0.004], [ 0.005, -0.004, 0.023]]) Multiply matrix([[ 0.01079967, 0. , 0.00192851], [ 0. , 0.01426777, -0.00158531], [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c2' 'uani' 0.031 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], [ 0.003, 0.032, -0.007], [ 0.003, -0.007, 0.035]]) Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], [ 0.00118898, 0.01268246, -0.00277429], [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c3' 'uani' 0.04 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], [ 0.011, 0.041, -0.01 ], [ 0.003, -0.01 , 0.035]]) Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], [ 0.0043596 , 0.0162494 , -0.00396327], [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c4' 'uani' 0.045 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], [ 0.014, 0.034, -0.01 ], [-0.006, -0.01 , 0.045]]) Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], [ 0.00554858, 0.01347511, -0.00396327], [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c5' 'uani' 0.045 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], [ 0.011, 0.042, -0.01 ], [-0.002, -0.01 , 0.035]]) Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], [ 0.0043596 , 0.01664573, -0.00396327], [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c6' 'uani' 0.038 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], [ 0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]]) Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], [ 0.00118898, 0.0103045 , -0.00198163], [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c7' 'uani' 0.029 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], [ 0.005, 0.028, -0.002], [ 0.006, -0.002, 0.031]]) Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], [ 0.00198163, 0.01109715, -0.00079265], [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x'] _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] Aliases for _space_group_symop.rt: [] Executing function for _space_group_symop.rt: _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Function passed variables array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Function passed variables array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Function passed variables array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.seitz_matrix'] _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) Multiply 6.283185307179586 and 0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) Multiply 6.283185307179586 and -0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) Multiply 6.283185307179586 and -0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) Multiply 6.283185307179586 and 0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (4.072055605205534+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) Multiply 6.283185307179586 and 0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) Multiply 6.283185307179586 and -0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) Multiply 6.283185307179586 and -0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) Multiply 6.283185307179586 and 0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (4.072055605205534+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) Multiply 6.283185307179586 and 1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) Multiply 6.283185307179586 and -1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) Multiply 6.283185307179586 and -1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) Multiply 6.283185307179586 and 1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) Multiply 6.283185307179586 and 1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) Multiply 6.283185307179586 and -1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) Multiply 6.283185307179586 and -1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) Multiply 6.283185307179586 and 1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) Multiply 6.283185307179586 and 1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) Multiply 6.283185307179586 and -1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) Multiply 6.283185307179586 and -1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) Multiply 6.283185307179586 and 1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) Multiply 6.283185307179586 and 2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) Multiply 6.283185307179586 and -2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) Multiply 6.283185307179586 and -2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) Multiply 6.283185307179586 and 2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) Multiply 6.283185307179586 and 2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) Multiply 6.283185307179586 and -2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) Multiply 6.283185307179586 and -2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) Multiply 6.283185307179586 and 2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) Multiply 6.283185307179586 and 2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) Multiply 6.283185307179586 and -2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) Multiply 6.283185307179586 and -2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) Multiply 6.283185307179586 and 2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) Multiply 6.283185307179586 and 1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) Multiply 6.283185307179586 and -1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) Multiply 6.283185307179586 and -1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) Multiply 6.283185307179586 and 1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) Multiply 6.283185307179586 and 0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) Multiply 6.283185307179586 and -0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) Multiply 6.283185307179586 and -0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) Multiply 6.283185307179586 and 0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} names in cat = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site_aniso.ratio', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site.tensor_beta', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.fract_y', '_atom_site.B_iso_or_equiv_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} names in cat -> ['_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.U_13', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.136183774059499+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9653702972323704 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) Multiply 6.283185307179586 and 0.7978999999999999 Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9557437397415288 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) Multiply 6.283185307179586 and 0.9769 Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9653702972323704 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) Multiply 6.283185307179586 and -0.7978999999999999 Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9557437397415288 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) Multiply 6.283185307179586 and 0.023100000000000037 Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.136183774059499+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) Multiply 6.283185307179586 and 0.7452 Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) Multiply 6.283185307179586 and 0.7872 Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) Multiply 6.283185307179586 and -0.7452 Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) Multiply 6.283185307179586 and 0.21280000000000002 Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.136183774059499+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9489765141100169 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) Multiply 6.283185307179586 and 1.1721 Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9395134334696358 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) Multiply 6.283185307179586 and 0.46929999999999994 Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9489765141100169 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) Multiply 6.283185307179586 and -1.1721 Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9395134334696358 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) Multiply 6.283185307179586 and 0.5307000000000001 Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9786803411779742 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) Multiply 6.283185307179586 and 1.1884 Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9730916341856838 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) Multiply 6.283185307179586 and 0.6976 Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9786803411779742 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) Multiply 6.283185307179586 and -1.1884 Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9730916341856838 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) Multiply 6.283185307179586 and 0.30240000000000006 Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9718424185580988 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) Multiply 6.283185307179586 and 1.3129 Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9621513218451488 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) Multiply 6.283185307179586 and 0.5278999999999999 Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9718424185580988 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) Multiply 6.283185307179586 and -1.3129 Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9621513218451488 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) Multiply 6.283185307179586 and 0.47209999999999996 Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9725558981384091 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) Multiply 6.283185307179586 and 1.5866 Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.958730971732089 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) Multiply 6.283185307179586 and 0.41100000000000014 Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9725558981384091 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) Multiply 6.283185307179586 and -1.5866 Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.958730971732089 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) Multiply 6.283185307179586 and 0.589 Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9657171901190778 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) Multiply 6.283185307179586 and 1.7388 Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9519894762588565 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) Multiply 6.283185307179586 and 0.46699999999999997 Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9657171901190778 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) Multiply 6.283185307179586 and -1.7388 Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9519894762588565 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) Multiply 6.283185307179586 and 0.533 Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.972403145927135 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) Multiply 6.283185307179586 and 1.6203 Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9585803909004582 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) Multiply 6.283185307179586 and 0.6353000000000001 Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.972403145927135 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) Multiply 6.283185307179586 and -1.6203 Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9585803909004582 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) Multiply 6.283185307179586 and 0.3647 Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9642628955422949 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) Multiply 6.283185307179586 and 1.3462 Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9573848446048031 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) Multiply 6.283185307179586 and 0.7487999999999999 Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9642628955422949 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) Multiply 6.283185307179586 and -1.3462 Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9573848446048031 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) Multiply 6.283185307179586 and 0.2512 Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9721451540056394 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) Multiply 6.283185307179586 and 0.8965 Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9693654859738761 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) Multiply 6.283185307179586 and 0.8219 Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9721451540056394 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) Multiply 6.283185307179586 and -0.8965 Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9693654859738761 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) Multiply 6.283185307179586 and 0.17810000000000004 Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} names in cat = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site_aniso.ratio', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site.tensor_beta', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.fract_y', '_atom_site.B_iso_or_equiv_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} names in cat -> ['_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.U_13', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.0055715899384134+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9522238003557777 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) Multiply 6.283185307179586 and 1.3484 Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9381280943508415 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) Multiply 6.283185307179586 and 0.9264 Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9522238003557777 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) Multiply 6.283185307179586 and -1.3484 Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9381280943508415 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) Multiply 6.283185307179586 and 1.0736 Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.0055715899384134+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) Multiply 6.283185307179586 and 1.1461000000000001 Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) Multiply 6.283185307179586 and 0.8863 Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) Multiply 6.283185307179586 and -1.1461000000000001 Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) Multiply 6.283185307179586 and 1.1137000000000001 Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.0055715899384134+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9334169705230049 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) Multiply 6.283185307179586 and 1.4222000000000001 Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9224154421721962 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) Multiply 6.283185307179586 and 0.7192 Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9334169705230049 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) Multiply 6.283185307179586 and -1.4222000000000001 Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9224154421721962 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) Multiply 6.283185307179586 and 1.2808000000000002 Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9712231909188231 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) Multiply 6.283185307179586 and 1.6054 Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.965677067624235 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) Multiply 6.283185307179586 and 0.7806 Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9712231909188231 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) Multiply 6.283185307179586 and -1.6054 Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.965677067624235 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) Multiply 6.283185307179586 and 1.2194 Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9650402414561352 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) Multiply 6.283185307179586 and 1.6274 Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9571711735006313 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) Multiply 6.283185307179586 and 0.7133999999999999 Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9650402414561352 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) Multiply 6.283185307179586 and -1.6274 Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9571711735006313 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) Multiply 6.283185307179586 and 1.2866 Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9609561941448496 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) Multiply 6.283185307179586 and 1.8655 Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9536891756048913 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) Multiply 6.283185307179586 and 0.6321000000000002 Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9609561941448496 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) Multiply 6.283185307179586 and -1.8655 Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9536891756048913 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) Multiply 6.283185307179586 and 1.3679 Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9574668627857501 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) Multiply 6.283185307179586 and 2.0805 Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9519708993087251 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) Multiply 6.283185307179586 and 0.6253000000000001 Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9574668627857501 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) Multiply 6.283185307179586 and -2.0805 Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9519708993087251 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) Multiply 6.283185307179586 and 1.3747 Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9622950399164023 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) Multiply 6.283185307179586 and 2.0648 Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9550178966516093 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) Multiply 6.283185307179586 and 0.6908 Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9622950399164023 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) Multiply 6.283185307179586 and -2.0648 Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9550178966516093 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) Multiply 6.283185307179586 and 1.3092000000000001 Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9584279443757461 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) Multiply 6.283185307179586 and 1.8259 Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9533386884258273 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) Multiply 6.283185307179586 and 0.7690999999999999 Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9584279443757461 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) Multiply 6.283185307179586 and -1.8259 Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9533386884258273 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) Multiply 6.283185307179586 and 1.2309 Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9624501586797809 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) Multiply 6.283185307179586 and 1.3514 Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9626367734104639 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) Multiply 6.283185307179586 and 0.8669999999999999 Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9624501586797809 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) Multiply 6.283185307179586 and -1.3514 Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9626367734104639 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) Multiply 6.283185307179586 and 1.133 Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) _space_group.multiplicity: is_value True provide_value True value 4 Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas', '_refln.form_factor_table', '_refln.index_k', '_refln.index_l'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] Function passed variables (-24.483011935688957-0.14531513873147306j) Function passed variables (-32.10013070476692-0.022105624142555236j) Function passed variables (6.968572973478574+0.03567944175180271j) Adding _refln.f_calc, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas', '_refln.f_complex', '_refln.form_factor_table', '_refln.index_k', '_refln.index_l'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.100138316239985, 6.968664313142063] Turning [24.483443179680272, 32.100138316239985, 6.968664313142063] into string ok testNoInCell (TestPyCIFRW.DicEvalTestCase) ... Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} Set _refln.F_calc to derived value [24.483443179680272, 32.100138316239985, 6.968664313142063] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 44748 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_atom_type.number_in_cell'] Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] Executing function for _atom_type.number_in_cell: _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Function passed variables 'o' names in cat = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site_aniso.ratio', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site.tensor_beta', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.fract_y', '_atom_site.B_iso_or_equiv_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} names in cat -> ['_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.label', '_atom_site.occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site.fract_y'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] Executing function for _atom_site.type_symbol: _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Function passed variables 'o1' Function passed variables 'o2' Function passed variables 'o3' Function passed variables 'c1' Function passed variables 'c2' Function passed variables 'c3' Function passed variables 'c4' Function passed variables 'c5' Function passed variables 'c6' Function passed variables 'c7' Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] Executing function for _atom_site.site_symmetry_multiplicity: Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] Executing function for _atom_site.fract_xyz: _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] Function passed variables 0.5505 0.6374 0.1605 Function passed variables 0.4009 0.5162 0.229 Function passed variables 0.2501 0.5707 0.6014 Function passed variables 0.417 0.693 0.4954 Function passed variables 0.3145 0.6704 0.6425 Function passed variables 0.2789 0.7488 0.8378 Function passed variables 0.3417 0.8529 0.8859 Function passed variables 0.4445 0.8778 0.7425 Function passed variables 0.4797 0.7975 0.5487 Function passed variables 0.4549 0.6092 0.2873 Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Function passed variables [0.5505, 0.6374, 0.1605] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] Aliases for _space_group_symop.r: [] Executing function for _space_group_symop.r: Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] Aliases for _space_group_symop.seitz_matrix: [] Executing function for _space_group_symop.seitz_matrix: _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Function passed variables '+x,+y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Function passed variables '1/2-x,1/2+y,-z' Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Function passed variables '-x,-y,-z' Multiply -1 and 1 Multiply -1 and 1 Multiply -1 and 1 Function passed variables '1/2+x,1/2-y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] Aliases for _space_group_symop.t: [] Executing function for _space_group_symop.t: _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]) Function passed variables array([[-1. , 0. , 0. , 0.5], [ 0. , 1. , 0. , 0.5], [ 0. , 0. , -1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Function passed variables array([[-1., 0., 0., 0.], [ 0., -1., 0., 0.], [ 0., 0., -1., 0.], [ 0., 0., 0., 1.]]) Function passed variables array([[ 1. , 0. , 0. , 0.5], [ 0. , -1. , 0. , 0.5], [ 0. , 0. , 1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] Aliases for _space_group.multiplicity: [] Executing function for _space_group.multiplicity: names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Set _space_group.multiplicity to derived value 4 Function passed variables [0.4009, 0.5162, 0.229] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.2501, 0.5707, 0.6014] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.417, 0.693, 0.4954] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.3145, 0.6704, 0.6425] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.2789, 0.7488, 0.8378] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.3417, 0.8529, 0.8859] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4445, 0.8778, 0.7425] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4797, 0.7975, 0.5487] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4549, 0.6092, 0.2873] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] Function passed variables 'c' names in cat = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site_aniso.ratio', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site.tensor_beta', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.fract_y', '_atom_site.B_iso_or_equiv_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} names in cat -> ['_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Multiply 1.0 and 4.0 Function passed variables 'h' expected failure testReflnF (TestPyCIFRW.DicEvalTestCase) ... names in cat = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site_aniso.ratio', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site.tensor_beta', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.fract_y', '_atom_site.B_iso_or_equiv_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} names in cat -> ['_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.oxidation_number'] _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] Turning [12.0, 28.0, 0.0] into string Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 50802 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_refln.F_calc'] Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] Executing function for _refln.f_calc: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] Aliases for _refln.f_complex: [] Executing function for _refln.f_complex: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] Executing function for _refln.hkl: _refln.index_h: is_value False provide_value True value ['0', '0', '1'] _refln.index_k: is_value False provide_value True value ['0', '1', '1'] _refln.index_l: is_value False provide_value True value ['3', '1', '1'] Function passed variables 0 0 3 Function passed variables 0 1 1 Function passed variables 1 1 1 Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_k', '_refln.index_l'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl']} Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] Executing function for _refln.form_factor_table: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] Executing function for _refln.sin_theta_over_lambda: _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Function passed variables array([0, 0, 3]) Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] Aliases for _cell.reciprocal_metric_tensor: [] Executing function for _cell.reciprocal_metric_tensor: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] Aliases for _cell.reciprocal_vector_a: [] Executing function for _cell.reciprocal_vector_a: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] Aliases for _cell.vector_b: [] Executing function for _cell.vector_b: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] Executing function for _cell.orthogonal_matrix: _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and 0.9998942911478927 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] Executing function for _cell.reciprocal_angle_gamma: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 6.123233995736766e-17 and -0.014539825647274367 _cell.angle_gamma: is_value False provide_value True value '90.00000' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 1.0 and 0.9998942911478927 Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 Multiply 11.518782234023725 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' Multiply -1 and 11.52 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply -11.52 and 0.9998942911478927 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Multiply -11.518782234023725 and -1.6081226496766364e-16 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 1.0 _cell.length_a: is_value False provide_value True value '11.520(12)' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' Multiply 11.52 and -0.014539825647274367 _cell.length_b: is_value False provide_value True value '11.210(11)' _cell.angle_alpha: is_value False provide_value True value '90.00000' Multiply 11.21 and 6.123233995736766e-17 _cell.length_c: is_value False provide_value True value '4.920(5)' Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] Executing function for _cell.vector_c: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) Set _cell.vector_c to derived value array([0. , 0. , 4.92]) _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] Aliases for _cell.reciprocal_vector_b: [] Executing function for _cell.reciprocal_vector_b: _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] Aliases for _cell.vector_a: [] Executing function for _cell.vector_a: _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] Aliases for _cell.reciprocal_vector_c: [] Executing function for _cell.reciprocal_vector_c: _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] _cell.volume: is_value False provide_value True value '635.3' Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) Function passed variables array([0, 1, 1]) _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) Function passed variables array([1, 1, 1]) _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_k', '_refln.index_l'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Function passed variables 0.3049091767668818 names in cat = {'_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type.radius_bond', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type.number_in_cell', '_atom_type.display_colour', '_atom_type_scat.dispersion', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.electron_count', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_cu', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.element_symbol', '_atom_type_scat.source'} names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False Derivation of _diffrn_radiation.probe failed, None returned Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False Derivation of _refln.form_factor_table failed, None returned Warning: no way of deriving item _refln.f_complex, allow_defaults is False Derivation of _refln.f_complex failed, None returned Warning: no way of deriving item _refln.f_calc, allow_defaults is False All recursive calls will set allow_defaults to True Recursion watch: call stack: ['_refln.F_calc'] Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] Executing function for _refln.f_calc: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] Aliases for _refln.f_complex: [] Executing function for _refln.f_complex: _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] Executing function for _refln.form_factor_table: _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] Function passed variables 0.3049091767668818 names in cat = {'_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type.radius_bond', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type.number_in_cell', '_atom_type.display_colour', '_atom_type_scat.dispersion', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.electron_count', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_cu', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.element_symbol', '_atom_type_scat.source'} names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] Set _diffrn_radiation.probe to derived value 'x-ray' Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] Aliases for _atom_type_scat.cromer_mann_coeffs: [] Executing function for _atom_type_scat.cromer_mann_coeffs: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] Aliases for _atom_type_scat.cromer_mann_c: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] Aliases for _atom_type_scat.cromer_mann_a1: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] Aliases for _atom_type_scat.cromer_mann_b1: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] Aliases for _atom_type_scat.cromer_mann_a2: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_b1: is_value True provide_value False value [13.2771, 20.8439, 10.5109] Turning [13.2771, 20.8439, 10.5109] into string _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] Aliases for _atom_type_scat.cromer_mann_b2: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_b1: is_value True provide_value False value [13.2771, 20.8439, 10.5109] Turning [13.2771, 20.8439, 10.5109] into string _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] Aliases for _atom_type_scat.cromer_mann_a3: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_b1: is_value True provide_value False value [13.2771, 20.8439, 10.5109] Turning [13.2771, 20.8439, 10.5109] into string _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] Aliases for _atom_type_scat.cromer_mann_b3: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] Aliases for _atom_type_scat.cromer_mann_a4: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] Aliases for _atom_type_scat.cromer_mann_b4: [] _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 13.2771 Multiply -13.2771 and 0.3049091767668818 Multiply -4.048309630851566 and 0.3049091767668818 Multiply 3.0485 and 0.2910189898159272 Multiply -1 and 5.7011 Multiply -5.7011 and 0.3049091767668818 Multiply -1.7383177076656697 and 0.3049091767668818 Multiply 2.2868 and 0.5885878879015392 Multiply -1 and 0.3239 Multiply -0.3239 and 0.3049091767668818 Multiply -0.09876008235479301 and 0.3049091767668818 Multiply 1.5463 and 0.9703360197013864 Multiply -1 and 32.9089 Multiply -32.9089 and 0.3049091767668818 Multiply -10.034225607303636 and 0.3049091767668818 Multiply 0.867 and 0.04690985632547547 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 20.8439 Multiply -20.8439 and 0.3049091767668818 Multiply -6.355496389611208 and 0.3049091767668818 Multiply 2.31 and 0.14401336487207397 Multiply -1 and 10.2075 Multiply -10.2075 and 0.3049091767668818 Multiply -3.1123604218479457 and 0.3049091767668818 Multiply 1.02 and 0.3871328922666994 Multiply -1 and 0.5687 Multiply -0.5687 and 0.3049091767668818 Multiply -0.17340184882732568 and 0.3049091767668818 Multiply 1.5886 and 0.9485015883890924 Multiply -1 and 51.6512 Multiply -51.6512 and 0.3049091767668818 Multiply -15.748924871021565 and 0.3049091767668818 Multiply 0.865 and 0.008213372031351644 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 10.5109 Multiply -10.5109 and 0.3049091767668818 Multiply -3.204869866079018 and 0.3049091767668818 Multiply 0.493002 and 0.3763656132000126 Multiply -1 and 26.1257 Multiply -26.1257 and 0.3049091767668818 Multiply -7.965965679458523 and 0.3049091767668818 Multiply 0.322912 and 0.08813407561264751 Multiply -1 and 3.14236 Multiply -3.14236 and 0.3049091767668818 Multiply -0.9581344007051786 and 0.3049091767668818 Multiply 0.140191 and 0.746661030437359 Multiply -1 and 57.7997 Multiply -57.7997 and 0.3049091767668818 Multiply -17.62365894437274 and 0.3049091767668818 Multiply 0.04081 and 0.004637335421289799 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Function passed variables 0.11099266814183356 names in cat = {'_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type.radius_bond', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type.number_in_cell', '_atom_type.display_colour', '_atom_type_scat.dispersion', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.electron_count', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_cu', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.element_symbol', '_atom_type_scat.source'} names in cat -> ['_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] _atom_type_scat.Cromer_Mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 13.2771 Multiply -13.2771 and 0.11099266814183356 Multiply -1.4736607541859386 and 0.11099266814183356 Multiply 3.0485 and 0.8491108472655889 Multiply -1 and 5.7011 Multiply -5.7011 and 0.11099266814183356 Multiply -0.6327803003434074 and 0.11099266814183356 Multiply 2.2868 and 0.9321756896230838 Multiply -1 and 0.3239 Multiply -0.3239 and 0.11099266814183356 Multiply -0.035950525211139894 and 0.11099266814183356 Multiply 1.5463 and 0.9960177057338953 Multiply -1 and 32.9089 Multiply -32.9089 and 0.11099266814183356 Multiply -3.652646616612787 and 0.11099266814183356 Multiply 0.867 and 0.6666987436723895 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 20.8439 Multiply -20.8439 and 0.11099266814183356 Multiply -2.3135200754815646 and 0.11099266814183356 Multiply 2.31 and 0.7735354603668174 Multiply -1 and 10.2075 Multiply -10.2075 and 0.11099266814183356 Multiply -1.132957660057766 and 0.11099266814183356 Multiply 1.02 and 0.8818352837078964 Multiply -1 and 0.5687 Multiply -0.5687 and 0.11099266814183356 Multiply -0.06312153037226075 and 0.11099266814183356 Multiply 1.5886 and 0.9930184579202513 Multiply -1 and 51.6512 Multiply -51.6512 and 0.11099266814183356 Multiply -5.732904500727474 and 0.11099266814183356 Multiply 0.865 and 0.5292415332474728 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 10.5109 Multiply -10.5109 and 0.11099266814183356 Multiply -1.1666328355719984 and 0.11099266814183356 Multiply 0.493002 and 0.8785454022227172 Multiply -1 and 26.1257 Multiply -26.1257 and 0.11099266814183356 Multiply -2.899761150073101 and 0.11099266814183356 Multiply 0.322912 and 0.7248052890535748 Multiply -1 and 3.14236 Multiply -3.14236 and 0.11099266814183356 Multiply -0.3487789206621721 and 0.11099266814183356 Multiply 0.140191 and 0.9620278265607721 Multiply -1 and 57.7997 Multiply -57.7997 and 0.11099266814183356 Multiply -6.415342920797538 and 0.11099266814183356 Multiply 0.04081 and 0.49063440175116685 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Function passed variables 0.11971570659257973 names in cat = {'_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag_mo', '_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type.radius_bond', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.description', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type_scat.dispersion_imag_cu', '_atom_type.number_in_cell', '_atom_type.display_colour', '_atom_type_scat.dispersion', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.electron_count', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_real_cu', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.dispersion_real', '_atom_type.element_symbol', '_atom_type_scat.source'} names in cat -> ['_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] _atom_type_scat.Cromer_Mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 13.2771 Multiply -13.2771 and 0.11971570659257973 Multiply -1.5894774080003404 and 0.11971570659257973 Multiply 3.0485 and 0.8267231443789187 Multiply -1 and 5.7011 Multiply -5.7011 and 0.11971570659257973 Multiply -0.6825112148549564 and 0.11971570659257973 Multiply 2.2868 and 0.9215416430914565 Multiply -1 and 0.3239 Multiply -0.3239 and 0.11971570659257973 Multiply -0.038775917365336574 and 0.11971570659257973 Multiply 1.5463 and 0.9953686714839597 Multiply -1 and 32.9089 Multiply -32.9089 and 0.11971570659257973 Multiply -3.9397122166845473 and 0.11971570659257973 Multiply 0.867 and 0.6239747152965283 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 20.8439 Multiply -20.8439 and 0.11971570659257973 Multiply -2.495342216645073 and 0.11971570659257973 Multiply 2.31 and 0.7417584286682923 Multiply -1 and 10.2075 Multiply -10.2075 and 0.11971570659257973 Multiply -1.2219980750437576 and 0.11971570659257973 Multiply 1.02 and 0.8639050923674326 Multiply -1 and 0.5687 Multiply -0.5687 and 0.11971570659257973 Multiply -0.06808232233920009 and 0.11971570659257973 Multiply 1.5886 and 0.9918826021322389 Multiply -1 and 51.6512 Multiply -51.6512 and 0.11971570659257973 Multiply -6.183459904354654 and 0.11971570659257973 Multiply 0.865 and 0.4769911834315143 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Multiply -1 and 10.5109 Multiply -10.5109 and 0.11971570659257973 Multiply -1.258319820423946 and 0.11971570659257973 Multiply 0.493002 and 0.8601567435315477 Multiply -1 and 26.1257 Multiply -26.1257 and 0.11971570659257973 Multiply -3.12765663572576 and 0.11971570659257973 Multiply 0.322912 and 0.6876814038335245 Multiply -1 and 3.14236 Multiply -3.14236 and 0.11971570659257973 Multiply -0.3761898477682588 and 0.11971570659257973 Multiply 0.140191 and 0.9559632257698577 Multiply -1 and 57.7997 Multiply -57.7997 and 0.11971570659257973 Multiply -6.919531926339131 and 0.11971570659257973 Multiply 0.04081 and 0.43675772011205416 _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas', '_refln.index_k', '_refln.index_l'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} names in cat = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site_aniso.ratio', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site.tensor_beta', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.fract_y', '_atom_site.B_iso_or_equiv_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} names in cat -> ['_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.label', '_atom_site.occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site.fract_y'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] Executing function for _atom_site.site_symmetry_multiplicity: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] Executing function for _atom_site.fract_xyz: _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] Function passed variables 0.5505 0.6374 0.1605 Function passed variables 0.4009 0.5162 0.229 Function passed variables 0.2501 0.5707 0.6014 Function passed variables 0.417 0.693 0.4954 Function passed variables 0.3145 0.6704 0.6425 Function passed variables 0.2789 0.7488 0.8378 Function passed variables 0.3417 0.8529 0.8859 Function passed variables 0.4445 0.8778 0.7425 Function passed variables 0.4797 0.7975 0.5487 Function passed variables 0.4549 0.6092 0.2873 Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Function passed variables [0.5505, 0.6374, 0.1605] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] Aliases for _space_group_symop.r: [] Executing function for _space_group_symop.r: Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] Aliases for _space_group_symop.seitz_matrix: [] Executing function for _space_group_symop.seitz_matrix: _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Function passed variables '+x,+y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Function passed variables '1/2-x,1/2+y,-z' Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Function passed variables '-x,-y,-z' Multiply -1 and 1 Multiply -1 and 1 Multiply -1 and 1 Function passed variables '1/2+x,1/2-y,+z' Multiply 1 and 1 Multiply 1 and 1 Multiply 1 and 1 Multiply -1 and 1 Multiply 1 and 1 Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] Aliases for _space_group_symop.t: [] Executing function for _space_group_symop.t: _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0., 0.], [0., 1., 0., 0.], [0., 0., 1., 0.], [0., 0., 0., 1.]]) Function passed variables array([[-1. , 0. , 0. , 0.5], [ 0. , 1. , 0. , 0.5], [ 0. , 0. , -1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Function passed variables array([[-1., 0., 0., 0.], [ 0., -1., 0., 0.], [ 0., 0., -1., 0.], [ 0., 0., 0., 1.]]) Function passed variables array([[ 1. , 0. , 0. , 0.5], [ 0. , -1. , 0. , 0.5], [ 0. , 0. , 1. , 0. ], [ 0. , 0. , 0. , 1. ]]) Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] Aliases for _space_group.multiplicity: [] Executing function for _space_group.multiplicity: names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Set _space_group.multiplicity to derived value 4 Function passed variables [0.4009, 0.5162, 0.229] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.2501, 0.5707, 0.6014] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.417, 0.693, 0.4954] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.3145, 0.6704, 0.6425] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.2789, 0.7488, 0.8378] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.3417, 0.8529, 0.8859] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4445, 0.8778, 0.7425] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4797, 0.7975, 0.5487] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables [0.4549, 0.6092, 0.2873] names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] _space_group.multiplicity: is_value True provide_value True value 4 Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.fract_x'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] Executing function for _atom_site.type_symbol: _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Function passed variables 'o1' Function passed variables 'o2' Function passed variables 'o3' Function passed variables 'c1' Function passed variables 'c2' Function passed variables 'c3' Function passed variables 'c4' Function passed variables 'c5' Function passed variables 'c6' Function passed variables 'c7' Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] Executing function for _atom_type_scat.dispersion: _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] Function passed variables 0.047 0.032 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] Aliases for _reflns.apply_dispersion_to_fcalc: [] **Tried pullbacks, obtained for reflns {} Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' Function passed variables 0.017 0.009 _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' Function passed variables 0.0 0.0 _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag'] _atom_type_scat.cromer_mann_a3: is_value True provide_value False value [1.5463, 1.5886, 0.140191] Turning [1.5463, 1.5886, 0.140191] into string _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (4.072055605205534+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] Executing function for _atom_site.tensor_beta: _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] Function passed variables 'o1' 'uani' 0.035 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] Aliases for _atom_site_aniso.matrix_u: [] Executing function for _atom_site_aniso.matrix_u: _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13'] _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] Aliases for _cell.convert_uij_to_betaij: [] Executing function for _cell.convert_uij_to_betaij: Multiply 1.4142 and 3.141592653589793 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] Executing function for _cell.reciprocal_length_a: _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] Set _cell.reciprocal_length_a to derived value 0.08681441838501497 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] Executing function for _cell.reciprocal_length_b: _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] Set _cell.reciprocal_length_b to derived value 0.08920574309994762 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] Executing function for _cell.reciprocal_length_c: _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] Set _cell.reciprocal_length_c to derived value 0.20327278451125455 Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], [0. , 0.08920574, 0. ], [0. , 0. , 0.20327278]]) Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Multiply matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], [-0.00317061, 0.01307879, -0.00277429], [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'o2' 'uiso' 0.033 None Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] Aliases for _cell.convert_uiso_to_uij: [] Executing function for _cell.convert_uiso_to_uij: _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] Executing function for _cell.reciprocal_angle_beta: _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 6.123233995736766e-17 and 6.123233995736766e-17 _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 1.0 and 1.0 Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] Executing function for _cell.reciprocal_angle_alpha: _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply -0.014539825647274367 and 6.123233995736766e-17 _cell.angle_alpha: is_value False provide_value True value '90.00000' _cell.angle_beta: is_value False provide_value True value '90.8331(5)' _cell.angle_gamma: is_value False provide_value True value '90.00000' Multiply 0.9998942911478927 and 1.0 Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'o3' 'uani' 0.043 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [ 0.018, -0.007, 0.064]]) Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], [-0.00118898, 0.01307879, -0.00277429], [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c1' 'uani' 0.029 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], [ 0. , 0.036, -0.004], [ 0.005, -0.004, 0.023]]) Multiply matrix([[ 0.01079967, 0. , 0.00192851], [ 0. , 0.01426777, -0.00158531], [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c2' 'uani' 0.031 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], [ 0.003, 0.032, -0.007], [ 0.003, -0.007, 0.035]]) Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], [ 0.00118898, 0.01268246, -0.00277429], [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c3' 'uani' 0.04 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], [ 0.011, 0.041, -0.01 ], [ 0.003, -0.01 , 0.035]]) Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], [ 0.0043596 , 0.0162494 , -0.00396327], [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c4' 'uani' 0.045 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], [ 0.014, 0.034, -0.01 ], [-0.006, -0.01 , 0.045]]) Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], [ 0.00554858, 0.01347511, -0.00396327], [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c5' 'uani' 0.045 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], [ 0.011, 0.042, -0.01 ], [-0.002, -0.01 , 0.035]]) Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], [ 0.0043596 , 0.01664573, -0.00396327], [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c6' 'uani' 0.038 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], [ 0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]]) Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], [ 0.00118898, 0.0103045 , -0.00198163], [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Function passed variables 'c7' 'uani' 0.029 None names in cat = {'_atom_site_aniso.U_12', '_atom_site_aniso.B_23_su', '_atom_site_aniso.ratio', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.label', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.type_symbol'} names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11'] _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] Multiply array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], [ 0.005, 0.028, -0.002], [ 0.006, -0.002, 0.031]]) Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], [ 0.00198163, 0.01109715, -0.00079265], [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], [0. , 0.39632687, 0. ], [0. , 0. , 0.90310853]]) Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_x'] _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] Aliases for _space_group_symop.rt: [] Executing function for _space_group_symop.rt: _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Function passed variables array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Function passed variables array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Function passed variables array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Function passed variables array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.seitz_matrix'] _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) Multiply 6.283185307179586 and 0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) Multiply 6.283185307179586 and -0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) Multiply 6.283185307179586 and -0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7293225873621944 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) Multiply 6.283185307179586 and 0.48150000000000004 Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (4.072055605205534+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) Multiply 6.283185307179586 and 0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) Multiply 6.283185307179586 and -0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) Multiply 6.283185307179586 and -0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.7848719563443403 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) Multiply 6.283185307179586 and 0.687 Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (4.072055605205534+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) Multiply 6.283185307179586 and 1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) Multiply 6.283185307179586 and -1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) Multiply 6.283185307179586 and -1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) Multiply (16.288222420822137+0.128j) and 0.625134479785285 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) Multiply 6.283185307179586 and 1.8042000000000002 Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) Multiply 6.283185307179586 and 1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) Multiply 6.283185307179586 and -1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) Multiply 6.283185307179586 and -1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.8446522821729963 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) Multiply 6.283185307179586 and 1.4862 Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) Multiply 6.283185307179586 and 1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) Multiply 6.283185307179586 and -1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) Multiply 6.283185307179586 and -1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) Multiply 6.283185307179586 and 1.9274999999999998 Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) Multiply 6.283185307179586 and 2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) Multiply 6.283185307179586 and -2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) Multiply 6.283185307179586 and -2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) Multiply 6.283185307179586 and 2.5134 Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) Multiply 6.283185307179586 and 2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) Multiply 6.283185307179586 and -2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) Multiply 6.283185307179586 and -2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7186936942823525 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) Multiply 6.283185307179586 and 2.6577 Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) Multiply 6.283185307179586 and 2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) Multiply 6.283185307179586 and -2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) Multiply 6.283185307179586 and -2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7734335061305293 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) Multiply 6.283185307179586 and 2.2275 Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) Multiply 6.283185307179586 and 1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) Multiply 6.283185307179586 and -1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) Multiply 6.283185307179586 and -1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7239886357083923 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) Multiply 6.283185307179586 and 1.6461 Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (2.4740406130885555+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) Multiply 6.283185307179586 and 0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) Multiply 6.283185307179586 and -0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) Multiply 6.283185307179586 and -0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) Multiply -1 and array([0, 0, 3]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) Multiply (9.896162452354222+0.036j) and 0.7964795718997827 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) Multiply 6.283185307179586 and 0.8619 Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} names in cat = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site_aniso.ratio', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site.tensor_beta', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.fract_y', '_atom_site.B_iso_or_equiv_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} names in cat -> ['_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.U_13', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.136183774059499+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9653702972323704 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) Multiply 6.283185307179586 and 0.7978999999999999 Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9557437397415288 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) Multiply 6.283185307179586 and 0.9769 Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9653702972323704 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) Multiply 6.283185307179586 and -0.7978999999999999 Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9557437397415288 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) Multiply 6.283185307179586 and 0.023100000000000037 Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.136183774059499+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) Multiply 6.283185307179586 and 0.7452 Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) Multiply 6.283185307179586 and 0.7872 Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) Multiply 6.283185307179586 and -0.7452 Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9684112470278164 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) Multiply 6.283185307179586 and 0.21280000000000002 Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.136183774059499+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9489765141100169 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) Multiply 6.283185307179586 and 1.1721 Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9395134334696358 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) Multiply 6.283185307179586 and 0.46929999999999994 Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9489765141100169 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) Multiply 6.283185307179586 and -1.1721 Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) Multiply (28.544735096237996+0.128j) and 0.9395134334696358 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) Multiply 6.283185307179586 and 0.5307000000000001 Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9786803411779742 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) Multiply 6.283185307179586 and 1.1884 Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9730916341856838 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) Multiply 6.283185307179586 and 0.6976 Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9786803411779742 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) Multiply 6.283185307179586 and -1.1884 Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9730916341856838 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) Multiply 6.283185307179586 and 0.30240000000000006 Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9718424185580988 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) Multiply 6.283185307179586 and 1.3129 Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9621513218451488 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) Multiply 6.283185307179586 and 0.5278999999999999 Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9718424185580988 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) Multiply 6.283185307179586 and -1.3129 Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9621513218451488 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) Multiply 6.283185307179586 and 0.47209999999999996 Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9725558981384091 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) Multiply 6.283185307179586 and 1.5866 Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.958730971732089 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) Multiply 6.283185307179586 and 0.41100000000000014 Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9725558981384091 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) Multiply 6.283185307179586 and -1.5866 Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.958730971732089 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) Multiply 6.283185307179586 and 0.589 Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9657171901190778 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) Multiply 6.283185307179586 and 1.7388 Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9519894762588565 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) Multiply 6.283185307179586 and 0.46699999999999997 Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9657171901190778 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) Multiply 6.283185307179586 and -1.7388 Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9519894762588565 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) Multiply 6.283185307179586 and 0.533 Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.972403145927135 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) Multiply 6.283185307179586 and 1.6203 Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9585803909004582 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) Multiply 6.283185307179586 and 0.6353000000000001 Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.972403145927135 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) Multiply 6.283185307179586 and -1.6203 Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9585803909004582 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) Multiply 6.283185307179586 and 0.3647 Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9642628955422949 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) Multiply 6.283185307179586 and 1.3462 Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9573848446048031 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) Multiply 6.283185307179586 and 0.7487999999999999 Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9642628955422949 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) Multiply 6.283185307179586 and -1.3462 Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9573848446048031 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) Multiply 6.283185307179586 and 0.2512 Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.954241951340578+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9721451540056394 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) Multiply 6.283185307179586 and 0.8965 Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9693654859738761 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) Multiply 6.283185307179586 and 0.8219 Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9721451540056394 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) Multiply 6.283185307179586 and -0.8965 Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) Multiply -1 and array([0, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) Multiply (19.816967805362314+0.036j) and 0.9693654859738761 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) Multiply 6.283185307179586 and 0.17810000000000004 Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) _space_group.multiplicity: is_value True provide_value True value 4 Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} names in cat = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site.Cartn_y', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site_aniso.ratio', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_33', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site.tensor_beta', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.fract_y', '_atom_site.B_iso_or_equiv_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} names in cat -> ['_atom_site.adp_type', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.U_13', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.type_symbol', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.0055715899384134+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9522238003557777 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) Multiply 6.283185307179586 and 1.3484 Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9381280943508415 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) Multiply 6.283185307179586 and 0.9264 Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9522238003557777 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) Multiply 6.283185307179586 and -1.3484 Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], [-0.00122291, 0.00518347, -0.00250548], [ 0.00592163, -0.00250548, 0.03507102]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9381280943508415 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) Multiply 6.283185307179586 and 1.0736 Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.0055715899384134+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) Multiply 6.283185307179586 and 1.1461000000000001 Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) Multiply 6.283185307179586 and 0.8863 Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) Multiply 6.283185307179586 and -1.1461000000000001 Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9633466116313109 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) Multiply 6.283185307179586 and 1.1137000000000001 Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] Multiply 4.0 and (7.0055715899384134+0.032j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9334169705230049 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) Multiply 6.283185307179586 and 1.4222000000000001 Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9224154421721962 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) Multiply 6.283185307179586 and 0.7192 Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9334169705230049 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) Multiply 6.283185307179586 and -1.4222000000000001 Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], [-0.00045859, 0.00518347, -0.00250548], [ 0.00626996, -0.00250548, 0.05219872]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) Multiply (28.022286359753654+0.128j) and 0.9224154421721962 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) Multiply 6.283185307179586 and 1.2808000000000002 Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9712231909188231 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) Multiply 6.283185307179586 and 1.6054 Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.965677067624235 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) Multiply 6.283185307179586 and 0.7806 Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9712231909188231 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) Multiply 6.283185307179586 and -1.6054 Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], [ 0. , 0.0056547 , -0.0014317 ], [ 0.00174166, -0.0014317 , 0.01875892]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.965677067624235 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) Multiply 6.283185307179586 and 1.2194 Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9650402414561352 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) Multiply 6.283185307179586 and 1.6274 Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9571711735006313 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) Multiply 6.283185307179586 and 0.7133999999999999 Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9650402414561352 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) Multiply 6.283185307179586 and -1.6274 Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], [ 0.00045859, 0.0050264 , -0.00250548], [ 0.00104499, -0.00250548, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9571711735006313 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) Multiply 6.283185307179586 and 1.2866 Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9609561941448496 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) Multiply 6.283185307179586 and 1.8655 Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9536891756048913 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) Multiply 6.283185307179586 and 0.6321000000000002 Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9609561941448496 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) Multiply 6.283185307179586 and -1.8655 Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], [ 0.00168151, 0.00644007, -0.00357926], [ 0.00104499, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9536891756048913 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) Multiply 6.283185307179586 and 1.3679 Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9574668627857501 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) Multiply 6.283185307179586 and 2.0805 Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9519708993087251 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) Multiply 6.283185307179586 and 0.6253000000000001 Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9574668627857501 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) Multiply 6.283185307179586 and -2.0805 Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], [ 0.0021401 , 0.00534055, -0.00357926], [-0.00208999, -0.00357926, 0.03670223]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9519708993087251 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) Multiply 6.283185307179586 and 1.3747 Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9622950399164023 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) Multiply 6.283185307179586 and 2.0648 Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9550178966516093 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) Multiply 6.283185307179586 and 0.6908 Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9622950399164023 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) Multiply 6.283185307179586 and -2.0648 Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], [ 0.00168151, 0.00659715, -0.00357926], [-0.00069666, -0.00357926, 0.02854618]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9550178966516093 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) Multiply 6.283185307179586 and 1.3092000000000001 Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9584279443757461 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) Multiply 6.283185307179586 and 1.8259 Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9533386884258273 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) Multiply 6.283185307179586 and 0.7690999999999999 Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9584279443757461 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) Multiply 6.283185307179586 and -1.8259 Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], [ 0.00045859, 0.00408395, -0.00178963], [-0.00069666, -0.00178963, 0.03588662]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9533386884258273 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) Multiply 6.283185307179586 and 1.2309 Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Multiply 4.0 and 1.0 _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] Multiply 4.0 and (4.815547239854071+0.009j) names in cat = {'_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.id', '_space_group_symop.Seitz_matrix'} names in cat -> ['_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix'] _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9624501586797809 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) Multiply 6.283185307179586 and 1.3514 Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9626367734104639 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., 1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) Multiply 6.283185307179586 and 0.8669999999999999 Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9624501586797809 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[-1., 0., 0.], [ 0., -1., 0.], [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) Multiply 6.283185307179586 and -1.3514 Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) Multiply -1 and array([1, 1, 1]) _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], [ 0.00076432, 0.0043981 , -0.00071585], [ 0.00208999, -0.00071585, 0.02528376]]) _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) Multiply (19.262188959416285+0.036j) and 0.9626367734104639 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] expected failure testCatKey (TestPyCIFRW.DicStructureTestCase) Test that we get a complete list of keys for child categories ... _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] Multiply array([[ 1., 0., 0.], [ 0., -1., 0.], [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) Multiply 6.283185307179586 and 1.133 Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) _space_group.multiplicity: is_value True provide_value True value 4 Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas', '_refln.form_factor_table', '_refln.index_k', '_refln.index_l'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex']} Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] Function passed variables (-24.483011935688957-0.14531513873147306j) Function passed variables (-32.10013070476692-0.022105624142555236j) Function passed variables (6.968572973478574+0.03567944175180271j) Adding _refln.f_calc, found pre-existing names: ['_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.hkl', '_refln.f_meas', '_refln.f_complex', '_refln.form_factor_table', '_refln.index_k', '_refln.index_l'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.100138316239985, 6.968664313142063] Turning [24.483443179680272, 32.100138316239985, 6.968664313142063] into string Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc']} Set _refln.F_calc to derived value [24.483443179680272, 32.100138316239985, 6.968664313142063] Result: [24.483443179680272, 32.100138316239985, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 56856 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 62910 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 68964 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 75018 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] ok testChildPacketMultiKey (TestPyCIFRW.DicStructureTestCase) Test that a case-insensitive child packet is included in attributes of parent category ... skipped 'Functionality not yet implemented' testEnumDefault (TestPyCIFRW.DicStructureTestCase) Test that we can obtain enumerated values ... _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 81072 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_atom_type.radius_bond'] Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False All recursive calls will set allow_defaults to True Recursion watch: call stack: ['_atom_type.radius_bond'] Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] ok testEquivKey (TestPyCIFRW.DicStructureTestCase) Test that we can identify equivalent key datanames ... Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.oxidation_number'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] Turning [0.74, 0.77, 0.37] into string Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 87126 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 93180 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_scan_frame', 'array_intensities', 'axis', 'array_structure', 'diffrn_scan', 'simple_array_axis', 'scan_array_data', 'goniometer_axis', 'array_element_size', 'array_structure_list_axis', 'diffrn_data_frame', 'diffrn_radiation_wavelength', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'diffrn_detector_axis', 'array_structure_list_section', 'diffrn_scan_simple', 'diffrn_detector_element', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_detector_monolithic', 'diffrn_scan_frame_axis', 'full_frame', 'diffrn_scan_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'array_data', 'simple_data_axis', 'diffrn_radiation', 'detector_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'simple_array_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'detector_axis': [['_detector_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan_frame.key Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: _full_frame.id Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: _axis.vector Target id: _axis.offset Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset[2]', '_axis.offset_convention2', '_axis.vector[2]', '_axis.offset[1]', '_axis.system', '_axis.vector', '_axis.id', '_axis.equipment', '_axis.type', '_axis.offset[3]', '_axis.rotation', '_axis.offset', '_axis.key', '_axis.depends_on', '_axis.vector[1]', '_axis.equipment_component'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _axis.key Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.scan_id Target id: _diffrn_data_frame.detector_element_key Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: _axis.vector[1] Target id: _array_structure_list.id Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector_convention2 Target id: _axis.offset_convention2 Target id: _diffrn_scan_axis.key Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector[2] Target id: _full_frame.frame_id Target id: _array_structure_list_axis.id Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_detector_element.key Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _diffrn_scan.number_of_detectors All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] Aliases for _diffrn_detector_monolithic.id: [] **Now constructing category diffrn_detector_monolithic using DDLm attributes** Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] Aliases for _diffrn_detector.number_of_elements: [] Executing function for _diffrn_detector.number_of_elements: _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] Function passed variables 'adscq210-sn457' names in cat = {'_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.detector_id'} names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.diffrn_id', '_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.id'] _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] _diffrn_detector.number_of_elements: is_value True provide_value False value [1] Turning [1] into string ok testMultiPullback (TestPyCIFRW.DicStructureTestCase) Test that pullbacks with multiple matches work properly ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _diffrn_detector.number_of_elements to derived value [1] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] Source dataname set: {'gain_setting', 'number_of_axes', 'make', 'id', 'number_of_elements', 'description', 'diffrn_id', 'layer_thickness'} Target dataname set: {'id'} Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() Adding _diffrn_detector_monolithic.id, found pre-existing names: [] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} Fixing item order for ['_diffrn_detector_monolithic.id'] **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 99901 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_scan_frame', 'array_intensities', 'axis', 'array_structure', 'diffrn_scan', 'simple_array_axis', 'scan_array_data', 'goniometer_axis', 'array_element_size', 'array_structure_list_axis', 'diffrn_data_frame', 'diffrn_radiation_wavelength', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'diffrn_detector_axis', 'array_structure_list_section', 'diffrn_scan_simple', 'diffrn_detector_element', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_detector_monolithic', 'diffrn_scan_frame_axis', 'full_frame', 'diffrn_scan_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'array_data', 'simple_data_axis', 'diffrn_radiation', 'detector_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'simple_array_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'detector_axis': [['_detector_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan_frame.key Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: _full_frame.id Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: _axis.vector Target id: _axis.offset Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset[2]', '_axis.offset_convention2', '_axis.vector[2]', '_axis.offset[1]', '_axis.system', '_axis.vector', '_axis.id', '_axis.equipment', '_axis.type', '_axis.offset[3]', '_axis.rotation', '_axis.offset', '_axis.key', '_axis.depends_on', '_axis.vector[1]', '_axis.equipment_component'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _axis.key Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.scan_id Target id: _diffrn_data_frame.detector_element_key Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: _axis.vector[1] Target id: _array_structure_list.id Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector_convention2 Target id: _axis.offset_convention2 Target id: _diffrn_scan_axis.key Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector[2] Target id: _full_frame.frame_id Target id: _array_structure_list_axis.id Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_detector_element.key Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _diffrn_scan.number_of_detectors All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_full_frame.id'] Aliases for _full_frame.id: [] **Now constructing category full_frame using DDLm attributes** Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] Aliases for _diffrn_data_frame.detector_element_key: [] Executing function for _diffrn_data_frame.detector_element_key: _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] Function passed variables 'element1' 'adscq210-sn457' Function passed variables 'element1' 'adscq210-sn457' Function passed variables 'element1' 'adscq210-sn457' Function passed variables 'element1' 'adscq210-sn457' Function passed variables 'element1' 'adscq210-sn457' Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.binary_id'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _diffrn_data_frame.detector_element_key to derived value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] Aliases for _diffrn_detector_monolithic_element.key: [] **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] Aliases for _diffrn_detector_monolithic.id: [] **Now constructing category diffrn_detector_monolithic using DDLm attributes** Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] Aliases for _diffrn_detector.number_of_elements: [] Executing function for _diffrn_detector.number_of_elements: _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] Function passed variables 'adscq210-sn457' names in cat = {'_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.detector_id'} names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.diffrn_id', '_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.id'] _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] _diffrn_detector.number_of_elements: is_value True provide_value False value [1] Turning [1] into string Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _diffrn_detector.number_of_elements to derived value [1] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] Source dataname set: {'gain_setting', 'number_of_axes', 'make', 'id', 'number_of_elements', 'description', 'diffrn_id', 'layer_thickness'} Target dataname set: {'id'} Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() Adding _diffrn_detector_monolithic.id, found pre-existing names: [] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} Fixing item order for ['_diffrn_detector_monolithic.id'] **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] Aliases for _diffrn_detector_element.key: [] Executing function for _diffrn_detector_element.key: _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] Function passed variables 'element1' 'adscq210-sn457' Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Source dataname set: {'reference_center_slow', 'id', 'key', 'reference_center_fast', 'reference_center_units', 'detector_id'} Target dataname set: {'id', 'key', 'detector_id'} Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] Source dataname set: {'id'} Target dataname set: {'id', 'key', 'detector_id'} Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} Fixing item order for ['_diffrn_detector_monolithic_element.key'] **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] Aliases for _diffrn_data_frame.key: [] Executing function for _diffrn_data_frame.key: _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] Function passed variables 'scan1' 'frame1' Function passed variables 'scan1' 'frame2' Function passed variables 'scan1' 'frame3' Function passed variables 'scan1' 'frame4' Function passed variables 'scan1' 'frame5' Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.binary_id'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] Source dataname set: {'center_units', 'center_slow', 'id', 'details', 'detector_element_key', 'key', 'array_section_id', 'binary_id', 'array_id', 'scan_id', 'detector_element_id', 'detector_id', 'center_fast'} Target dataname set: {'frame_id', 'id', 'detector_element_key', 'binary_id', 'array_id', 'scan_id', 'detector_element_id'} Projecting through following datanames from diffrn_data_frame to full_frame{'binary_id', 'array_id', 'scan_id', 'detector_element_id'} _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] Source dataname set: {'id', 'key', 'detector_id'} Target dataname set: {'frame_id', 'id', 'detector_element_key', 'binary_id', 'array_id', 'scan_id', 'detector_element_id'} Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() Adding _full_frame.id, found pre-existing names: [] _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id']} Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key']} Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id'] _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id']} Adding _full_frame.array_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id', '_full_frame.binary_id'] _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.array_id']} Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id', '_full_frame.array_id', '_full_frame.binary_id'] _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.array_id', '_full_frame.scan_id']} Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id', '_full_frame.scan_id', '_full_frame.array_id', '_full_frame.binary_id'] _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] ok testNewAlias (TestPyCIFRW.DicStructureTestCase) Test finding a newer form of an old dataname ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.array_id', '_full_frame.scan_id', '_full_frame.detector_element_id']} Fixing item order for ['_full_frame.id'] **Tried pullbacks, obtained for full_frame {'_full_frame.id': [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']], '_full_frame.detector_element_key': [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']], '_full_frame.binary_id': ['1', '2', '3', '4', '5'], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 106622 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 112676 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 118730 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] Keyed packet: ['O', '0', '15.999', '12'] _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] ok testPopulateFromFilter (TestPyCIFRW.DicStructureTestCase) Test population of a category that has been filtered ... _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_atom_type.radius_bond'] Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.oxidation_number'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] Turning [0.74, 0.77, 0.37] into string Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] Turning [0.74, 0.77, 0.37] into string Compound keyed packet: ['O', '0', '15.999', '12', 0.74] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 124784 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_scan_frame', 'array_intensities', 'axis', 'array_structure', 'diffrn_scan', 'simple_array_axis', 'scan_array_data', 'goniometer_axis', 'array_element_size', 'array_structure_list_axis', 'diffrn_data_frame', 'diffrn_radiation_wavelength', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'diffrn_detector_axis', 'array_structure_list_section', 'diffrn_scan_simple', 'diffrn_detector_element', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_detector_monolithic', 'diffrn_scan_frame_axis', 'full_frame', 'diffrn_scan_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'array_data', 'simple_data_axis', 'diffrn_radiation', 'detector_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'simple_array_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'detector_axis': [['_detector_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan_frame.key Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: _full_frame.id Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: _axis.vector Target id: _axis.offset Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset[2]', '_axis.offset_convention2', '_axis.vector[2]', '_axis.offset[1]', '_axis.system', '_axis.vector', '_axis.id', '_axis.equipment', '_axis.type', '_axis.offset[3]', '_axis.rotation', '_axis.offset', '_axis.key', '_axis.depends_on', '_axis.vector[1]', '_axis.equipment_component'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _axis.key Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.scan_id Target id: _diffrn_data_frame.detector_element_key Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: _axis.vector[1] Target id: _array_structure_list.id Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector_convention2 Target id: _axis.offset_convention2 Target id: _diffrn_scan_axis.key Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector[2] Target id: _full_frame.frame_id Target id: _array_structure_list_axis.id Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_detector_element.key Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _diffrn_scan.number_of_detectors All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_diffrn_detector.id'] Aliases for _diffrn_detector.id: [] **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] Source dataname set: {'id'} Target dataname set: {'gain_setting', 'number_of_axes', 'make', 'id', 'number_of_elements', 'description', 'diffrn_id', 'layer_thickness'} Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} Adding _diffrn_detector.id, found pre-existing names: [] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] ok testPopulateFromMultiFilters (TestPyCIFRW.DicStructureTestCase) Test population of a category that is filtered into multiple ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id']} Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector.number_of_elements: is_value True provide_value False value [1] Turning [1] into string Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id', '_diffrn_detector.number_of_elements']} Fixing item order for [] **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] _diffrn_detector.number_of_elements: is_value True provide_value False value [1] Turning [1] into string q,r = ['ADSCQ210-SN457'] , [1] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 131505 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_scan_frame', 'array_intensities', 'axis', 'array_structure', 'diffrn_scan', 'simple_array_axis', 'scan_array_data', 'goniometer_axis', 'array_element_size', 'array_structure_list_axis', 'diffrn_data_frame', 'diffrn_radiation_wavelength', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'diffrn_detector_axis', 'array_structure_list_section', 'diffrn_scan_simple', 'diffrn_detector_element', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_detector_monolithic', 'diffrn_scan_frame_axis', 'full_frame', 'diffrn_scan_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'array_data', 'simple_data_axis', 'diffrn_radiation', 'detector_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'simple_array_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'detector_axis': [['_detector_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan_frame.key Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: _full_frame.id Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: _axis.vector Target id: _axis.offset Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset[2]', '_axis.offset_convention2', '_axis.vector[2]', '_axis.offset[1]', '_axis.system', '_axis.vector', '_axis.id', '_axis.equipment', '_axis.type', '_axis.offset[3]', '_axis.rotation', '_axis.offset', '_axis.key', '_axis.depends_on', '_axis.vector[1]', '_axis.equipment_component'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _axis.key Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.scan_id Target id: _diffrn_data_frame.detector_element_key Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: _axis.vector[1] Target id: _array_structure_list.id Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector_convention2 Target id: _axis.offset_convention2 Target id: _diffrn_scan_axis.key Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector[2] Target id: _full_frame.frame_id Target id: _array_structure_list_axis.id Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_detector_element.key Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _diffrn_scan.number_of_detectors All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_axis.key'] Aliases for _axis.key: [] **Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis'] Source dataname set: {'id', 'vector', 'type', 'offset'} Target dataname set: {'system', 'depends_on', 'key', 'offset', 'vector', 'equipment_component', 'id', 'offset_2', 'equipment', 'rotation_axis', 'offset_3', 'vector_2', 'vector_convention2', 'vector_3', 'vector_1', 'offset_1', 'rotation', 'offset_convention2', 'type'} Projecting through following datanames from goniometer_axis to axis{'vector', 'type', 'offset'} _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] _goniometer_axis.type: is_value False provide_value False value ['rotation'] _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] Source dataname set: {'id', 'type', 'offset', 'vector', 'vector_convention2'} Target dataname set: {'system', 'depends_on', 'key', 'offset', 'vector', 'equipment_component', 'id', 'offset_2', 'equipment', 'rotation_axis', 'offset_3', 'vector_2', 'vector_convention2', 'vector_3', 'vector_1', 'offset_1', 'rotation', 'offset_convention2', 'type'} Projecting through following datanames from detector_axis to axis{'offset', 'vector', 'type', 'vector_convention2'} _detector_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] _detector_axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] Aliases for _detector_axis.vector_convention2: [] Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Reverse filter: Updating _axis.offset: was [['0', '0', '0']] Reverse filter: Updating _axis.vector: was [['1', '0', '0']] Reverse filter: Updating _axis.type: was ['rotation'] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Now storing {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} Adding _axis.key, found pre-existing names: [] _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key']} Adding _axis.vector, found pre-existing names: ['_axis.key'] _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector']} Adding _axis.type, found pre-existing names: ['_axis.vector', '_axis.key'] _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type']} Adding _axis.offset, found pre-existing names: ['_axis.vector', '_axis.key', '_axis.type'] _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] ok testPopulateFromPullback (TestPyCIFRW.DicStructureTestCase) Test population of a category with id items from a pulled-back category ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset']} Adding _axis.equipment, found pre-existing names: ['_axis.vector', '_axis.offset', '_axis.key', '_axis.type'] _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] _axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset', '_axis.equipment']} Fixing item order for ['_axis.key'] **Tried pullbacks, obtained for axis {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} Set _axis.key to derived value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] q ends up as:[['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 138226 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_scan_frame', 'array_intensities', 'axis', 'array_structure', 'diffrn_scan', 'simple_array_axis', 'scan_array_data', 'goniometer_axis', 'array_element_size', 'array_structure_list_axis', 'diffrn_data_frame', 'diffrn_radiation_wavelength', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'diffrn_detector_axis', 'array_structure_list_section', 'diffrn_scan_simple', 'diffrn_detector_element', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_detector_monolithic', 'diffrn_scan_frame_axis', 'full_frame', 'diffrn_scan_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'array_data', 'simple_data_axis', 'diffrn_radiation', 'detector_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'simple_array_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'detector_axis': [['_detector_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan_frame.key Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: _full_frame.id Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: _axis.vector Target id: _axis.offset Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset[2]', '_axis.offset_convention2', '_axis.vector[2]', '_axis.offset[1]', '_axis.system', '_axis.vector', '_axis.id', '_axis.equipment', '_axis.type', '_axis.offset[3]', '_axis.rotation', '_axis.offset', '_axis.key', '_axis.depends_on', '_axis.vector[1]', '_axis.equipment_component'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _axis.key Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.scan_id Target id: _diffrn_data_frame.detector_element_key Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: _axis.vector[1] Target id: _array_structure_list.id Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector_convention2 Target id: _axis.offset_convention2 Target id: _diffrn_scan_axis.key Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector[2] Target id: _full_frame.frame_id Target id: _array_structure_list_axis.id Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_detector_element.key Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _diffrn_scan.number_of_detectors All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_diffrn_data_frame.key'] Aliases for _diffrn_data_frame.key: [] **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] Using _full_frame.id to populate _diffrn_data_frame.key _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] Source dataname set: {'frame_id', 'id', 'detector_element_key', 'binary_id', 'array_id', 'scan_id', 'detector_element_id'} Target dataname set: {'center_units', 'center_slow', 'id', 'details', 'detector_element_key', 'key', 'array_section_id', 'binary_id', 'array_id', 'scan_id', 'detector_element_id', 'detector_id', 'center_fast'} Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'array_id', 'scan_id', 'detector_element_id'} _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} Adding _diffrn_data_frame.key, found pre-existing names: [] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id']} Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id'] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id']} Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.binary_id'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id']} Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] ok testPopulateNonIDFromFilter (TestPyCIFRW.DicStructureTestCase) Test that duplicate datanames are populated ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id']} Fixing item order for ['_diffrn_data_frame.key'] **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 144947 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_scan_frame', 'array_intensities', 'axis', 'array_structure', 'diffrn_scan', 'simple_array_axis', 'scan_array_data', 'goniometer_axis', 'array_element_size', 'array_structure_list_axis', 'diffrn_data_frame', 'diffrn_radiation_wavelength', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'diffrn_detector_axis', 'array_structure_list_section', 'diffrn_scan_simple', 'diffrn_detector_element', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_detector_monolithic', 'diffrn_scan_frame_axis', 'full_frame', 'diffrn_scan_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'array_data', 'simple_data_axis', 'diffrn_radiation', 'detector_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'simple_array_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'detector_axis': [['_detector_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan_frame.key Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: _full_frame.id Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: _axis.vector Target id: _axis.offset Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset[2]', '_axis.offset_convention2', '_axis.vector[2]', '_axis.offset[1]', '_axis.system', '_axis.vector', '_axis.id', '_axis.equipment', '_axis.type', '_axis.offset[3]', '_axis.rotation', '_axis.offset', '_axis.key', '_axis.depends_on', '_axis.vector[1]', '_axis.equipment_component'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _axis.key Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.scan_id Target id: _diffrn_data_frame.detector_element_key Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: _axis.vector[1] Target id: _array_structure_list.id Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector_convention2 Target id: _axis.offset_convention2 Target id: _diffrn_scan_axis.key Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector[2] Target id: _full_frame.frame_id Target id: _array_structure_list_axis.id Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_detector_element.key Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _diffrn_scan.number_of_detectors All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] Aliases for _diffrn_data_frame.binary_id: [] **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] Using _full_frame.id to populate _diffrn_data_frame.key _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] Source dataname set: {'frame_id', 'id', 'detector_element_key', 'binary_id', 'array_id', 'scan_id', 'detector_element_id'} Target dataname set: {'center_units', 'center_slow', 'id', 'details', 'detector_element_key', 'key', 'array_section_id', 'binary_id', 'array_id', 'scan_id', 'detector_element_id', 'detector_id', 'center_fast'} Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'array_id', 'scan_id', 'detector_element_id'} _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} Adding _diffrn_data_frame.key, found pre-existing names: [] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id']} Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id'] _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id']} Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.binary_id'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id']} Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id'] _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] ok testPrintOut (TestPyCIFRW.DicStructureTestCase) Test that a block with dictionary attached can print(out string values ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id']} Fixing item order for ['_diffrn_data_frame.key'] **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 151668 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' _chemical_formula.weight: is_value False provide_value False value '132.07' _cell.length_a: is_value False provide_value False value '11.520(12)' _cell.length_b: is_value False provide_value False value '11.210(11)' _cell.length_c: is_value False provide_value False value '4.920(5)' _cell.angle_alpha: is_value False provide_value False value '90.00000' _cell.angle_beta: is_value False provide_value False value '90.8331(5)' _cell.angle_gamma: is_value False provide_value False value '90.00000' _cell.volume: is_value False provide_value False value '635.3' _cell.formula_units_z: is_value False provide_value False value '4' _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' ok testPullBack (TestPyCIFRW.DicStructureTestCase) Test construction of a category that is pulled back from other categories ... _exptl_crystal.density_meas: is_value False provide_value False value '1.234' _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] _refln.index_h: is_value False provide_value False value ['0', '0', '1'] _refln.index_k: is_value False provide_value False value ['0', '1', '1'] _refln.index_l: is_value False provide_value False value ['3', '1', '1'] _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] _chemical_formula.sum 'C7 H6 O3' _chemical_formula.weight 132.07 _symmetry.cell_setting monoclinic _symmetry.space_group_name_H_M P_1_21/a_1 _symmetry_space_group_name_Hall -p_2yab loop_ _symmetry_equiv.pos_as_xyz '+x,+y,+z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2+x,1/2-y,+z' _cell.length_a 11.520(12) _cell.length_b 11.210(11) _cell.length_c 4.920(5) _cell.angle_alpha 90.00000 _cell.angle_beta 90.8331(5) _cell.angle_gamma 90.00000 _cell.volume 635.3 _cell.formula_units_Z 4 _exptl_crystal.density_diffrn 1.444 _exptl_crystal.density_meas 1.234 _diffrn_radiation.type 'Cu K\a' loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value lambda1 1.5418 loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.atomic_mass _atom_type.number_in_cell O 0 15.999 12 C 0 12.011 28 H 0 1.008 24 loop_ _atom_type_scat.symbol _atom_type_scat.dispersion_real _atom_type_scat.dispersion_imag _atom_type_scat.source O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site.label _atom_site.fract_x _atom_site.fract_y _atom_site.fract_z _atom_site.U_iso_or_equiv _atom_site.adp_type _atom_site.occupancy o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 loop_ _atom_site_aniso.label _atom_site_aniso.U_11 _atom_site_aniso.U_22 _atom_site_aniso.U_33 _atom_site_aniso.U_12 _atom_site_aniso.U_13 _atom_site_aniso.U_23 o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) loop_ _model_site.id _model_site.adp_eigen_system [o1 1_555] ? [o2 1_555] ? loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_meas _refln.F_calc_xtal 0 0 3 26.557 23.993 0 1 1 33.109 32.058 1 1 1 9.008 6.604 CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 157722 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_scan_frame', 'array_intensities', 'axis', 'array_structure', 'diffrn_scan', 'simple_array_axis', 'scan_array_data', 'goniometer_axis', 'array_element_size', 'array_structure_list_axis', 'diffrn_data_frame', 'diffrn_radiation_wavelength', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'diffrn_detector_axis', 'array_structure_list_section', 'diffrn_scan_simple', 'diffrn_detector_element', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_detector_monolithic', 'diffrn_scan_frame_axis', 'full_frame', 'diffrn_scan_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'array_data', 'simple_data_axis', 'diffrn_radiation', 'detector_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'simple_array_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'detector_axis': [['_detector_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan_frame.key Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: _full_frame.id Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: _axis.vector Target id: _axis.offset Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset[2]', '_axis.offset_convention2', '_axis.vector[2]', '_axis.offset[1]', '_axis.system', '_axis.vector', '_axis.id', '_axis.equipment', '_axis.type', '_axis.offset[3]', '_axis.rotation', '_axis.offset', '_axis.key', '_axis.depends_on', '_axis.vector[1]', '_axis.equipment_component'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _axis.key Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.scan_id Target id: _diffrn_data_frame.detector_element_key Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: _axis.vector[1] Target id: _array_structure_list.id Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector_convention2 Target id: _axis.offset_convention2 Target id: _diffrn_scan_axis.key Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector[2] Target id: _full_frame.frame_id Target id: _array_structure_list_axis.id Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_detector_element.key Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _diffrn_scan.number_of_detectors All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] Aliases for _diffrn_detector_monolithic_element.key: [] **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] Aliases for _diffrn_detector_monolithic.id: [] **Now constructing category diffrn_detector_monolithic using DDLm attributes** Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] Aliases for _diffrn_detector.number_of_elements: [] Executing function for _diffrn_detector.number_of_elements: _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] Function passed variables 'adscq210-sn457' names in cat = {'_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.detector_id'} names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.diffrn_id', '_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.id'] _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] _diffrn_detector.number_of_elements: is_value True provide_value False value [1] Turning [1] into string Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _diffrn_detector.number_of_elements to derived value [1] _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] Source dataname set: {'gain_setting', 'number_of_axes', 'make', 'id', 'number_of_elements', 'description', 'diffrn_id', 'layer_thickness'} Target dataname set: {'id'} Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() Adding _diffrn_detector_monolithic.id, found pre-existing names: [] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} Fixing item order for ['_diffrn_detector_monolithic.id'] **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] Aliases for _diffrn_detector_element.key: [] Executing function for _diffrn_detector_element.key: _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] Function passed variables 'element1' 'adscq210-sn457' Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Source dataname set: {'reference_center_slow', 'id', 'key', 'reference_center_fast', 'reference_center_units', 'detector_id'} Target dataname set: {'id', 'key', 'detector_id'} Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] Source dataname set: {'id'} Target dataname set: {'id', 'key', 'detector_id'} Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] ok testRepeatedName (TestPyCIFRW.DicStructureTestCase) Test that a repeated object_id is handled correctly ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} Fixing item order for ['_diffrn_detector_monolithic_element.key'] **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] p,q = ['ADSCQ210-SN457'] [['element1', 'adscq210-sn457']] CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 164443 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop CIF_CORE3.0.06 is a DDLm dictionary Import mode All applied to following frames ['_diffrn_orient_matrix.ub_11', '_diffrn_reflns_transf_matrix.11', '_diffrn_refln.angle_psi', '_geom_angle.site_symmetry_2', '_atom_site.label_component_1', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.b_11', '_atom_site_aniso.b_33_su', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_diffrn_refln.counts_bg_2', '_atom_type.element_symbol', '_geom_hbond.atom_site_label_a', '_cell.angle_gamma_su', '_atom_site_aniso.u_13_su', '_atom_sites_fract_transform.mat_32', '_cell.angle_alpha_su', '_cell.angle_beta', '_atom_site_aniso.u_11', '_atom_site_aniso.b_11_su', '_exptl_crystal_face.diffr_psi', '_atom_site_aniso.b_13', '_geom_torsion.site_symmetry_1', '_atom_type_scat.cromer_mann_a3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_geom_bond.atom_site_label_2', '_atom_type_scat.cromer_mann_b4', '_model_site.display_colour', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_2', '_atom_type_scat.cromer_mann_b1', '_cell.length_a_su', '_atom_site.cartn_y_su', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z', '_diffrn_refln.index_h', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label', '_diffrn_reflns_transf_matrix.22', '_atom_sites_fract_transform.mat_13', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_23', '_geom_torsion.atom_site_label_2', '_diffrn_reflns_transf_matrix.31', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.vec_1', '_refln.index_h', '_geom_contact.site_symmetry_1', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns.limit_l_max', '_geom_torsion.site_symmetry_2', '_atom_site.label_component_6', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_diffrn_reflns.limit_h_min', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_phi', '_diffrn_orient_refln.index_h', '_cell_measurement_refln.index_h', '_atom_site_aniso.u_11_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.angle_chi', '_model_site.symop', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.vec_3', '_exptl_crystal_face.diffr_kappa', '_diffrn_refln.index_l', '_cell_measurement_refln.index_l', '_exptl_crystal_face.index_k', '_diffrn_orient_refln.angle_omega', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_12_su', '_reflns.limit_k_max', '_exptl_crystal_face.index_h', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c2', '_atom_type_scat.hi_ang_fox_c3', '_geom_bond.site_symmetry_2', '_atom_type_scat.cromer_mann_b2', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_total', '_atom_site.cartn_x', '_atom_site_aniso.u_23', '_diffrn_refln.index_k', '_atom_type_scat.cromer_mann_a1', '_cell.length_b', '_diffrn_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_refln.angle_theta', '_display_colour.hue', '_atom_type.atomic_number', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_matrix.ub_12', '_geom_angle.atom_site_label_1', '_atom_site.fract_z_su', '_atom_type_scat.dispersion_real_cu', '_geom_contact.atom_site_label_2', '_atom_sites_fract_transform.mat_21', '_atom_site.cartn_x_su', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.b_33', '_atom_site_aniso.u_22', '_geom_hbond.site_symmetry_d', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.counts_bg_1', '_cell.length_c', '_exptl_crystal_face.diffr_phi', '_diffrn_orient_matrix.ub_23', '_cell.length_c_su', '_diffrn_source.target', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z', '_reflns.limit_h_min', '_atom_site_aniso.u_33', '_cell.length_a', '_display_colour.green', '_atom_type_scat.dispersion_imag_mo', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_12', '_cell.angle_alpha', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_diffrn_orient_matrix.ub_21', '_atom_sites_cartn_transform.mat_32', '_atom_site.fract_x_su', '_atom_type.electron_count', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_1', '_atom_sites_cartn_transform.mat_12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_13', '_diffrn_orient_refln.angle_chi', '_geom_hbond.atom_site_label_h', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.b_22_su', '_diffrn_refln.angle_omega', '_atom_site.cartn_z_su', '_refln.index_k', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_kappa', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_theta', '_space_group.name_schoenflies', '_atom_site.label_component_0', '_geom_torsion.atom_site_label_3', '_diffrn_reflns_transf_matrix.21', '_display_colour.blue', '_atom_type_scat.cromer_mann_a2', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns_transf_matrix.13', '_atom_site_aniso.u_22_su', '_display_colour.red', '_diffrn_refln.angle_phi', '_atom_site.label_component_5', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_1', '_diffrn_reflns.limit_h_max', '_reflns.limit_h_max', '_cell.length_b_su', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.b_12_su', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_psi', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33_su', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.b_23_su', '_refln.index_l', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_type.atomic_mass', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.mat_33', '_atom_site.fract_x', '_reflns.limit_l_min', '_diffrn_orient_refln.index_l', '_diffrn_refln.counts_peak', '_diffrn_standard_refln.index_k', '_diffrn_orient_refln.index_k', '_geom_hbond.atom_site_label_d', '_geom_contact.site_symmetry_2', '_geom_bond.atom_site_label_1', '_cell.angle_beta_su', '_atom_sites_cartn_transform.mat_11', '_atom_type_scat.dispersion_imag_cu', '_geom_angle.site_symmetry_3', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_31', '_diffrn_reflns.limit_l_min'] TEMPL_ATTR1.4.08 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_attr.cif to cached dictionaries COM_VAL1.4.05 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:[] Expansion list:{} Expansion cat/obj values: {} Keys for categories{} Added file:///build/pycifrw-4znSu5/pycifrw-4.4.4/dictionaries/templ_enum.cif to cached dictionaries Loopable cats:['space_group_symop', 'space_group_wyckoff', 'publ_author', 'geom_angle', 'publ_contact_author', 'atom_type_scat', 'refln', 'refine_ls_class', 'diffrn_radiation_wavelength', 'audit_contact_author', 'chemical_conn_bond', 'geom_bond', 'diffrn_orient_refln', 'diffrn_refln', 'reflns_scale', 'geom_torsion', 'display_colour', 'atom_site', 'space_group_generator', 'diffrn_scale_group', 'diffrn_reflns_class', 'valence_param', 'audit_author', 'chemical_conn_atom', 'geom_contact', 'citation_editor', 'reflns_shell', 'reflns_class', 'atom_site_aniso', 'diffrn_attenuator', 'journal_index', 'cell_measurement_refln', 'atom_type', 'diffrn_standard_refln', 'audit_link', 'citation_author', 'geom_hbond', 'exptl_crystal_face', 'model_site', 'valence_ref', 'publ_manuscript_incl_extra', 'citation', 'publ_body'] Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} Expansion cat/obj values: {('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} Keys for categories{'space_group_symop': [['_space_group_symop.id']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'publ_contact_author': [['_publ_contact_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'reflns_scale': [['_reflns_scale.group_code']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'display_colour': [['_display_colour.hue']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'citation': [['_citation.id']], 'publ_body': [['_publ_body.label']]} Doing full dictionary initialisation Target id: _model_site.cartn_xyz Found explicit loop category alias: m for model_site Target id: _cell.reciprocal_angle_alpha Found explicit loop category alias: c for cell Target id: _cell.reciprocal_metric_tensor Found explicit loop category alias: c for cell Target id: _refine_ls.f_calc_precision Target id: _atom_site.type_symbol Target id: _reflns_shell.d_res_limits Found explicit loop category alias: s for reflns_shell Target id: geom_angle WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) d1 = numpy.linalg.norm( v1) if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): continue rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) __loop_range3 = [a for a in __loop_range3 if a > j] for k in __loop_range3: if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: continue v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) d2 = numpy.linalg.norm( v2) if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): continue angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) Target id: _model_site.adp_eigen_system Target id: _geom_hbond.distance_da Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_orient_matrix.ubij Found explicit loop category alias: o for diffrn_orient_matrix Target id: _refln.a_meas Target id: _refln.a_calc Target id: _geom_contact.distance Found explicit loop category alias: c for geom_contact Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_site.cartn_xyz Found explicit loop category alias: a for atom_site Target id: _atom_sites_cartn_transform.mat_22 Target id: _refln.f_squared_meas Target id: _refln.intensity_calc Target id: _exptl_crystal.density_diffrn Target id: _geom_angle.value Found explicit loop category alias: a for geom_angle Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _diffrn_reflns_transf_matrix.tij Found explicit loop category alias: t for diffrn_reflns_transf_matrix Target id: _cell.atomic_mass Target id: _atom_site.tensor_beta Found explicit loop category alias: a for atom_site Target id: _geom_bond.distance Found explicit loop category alias: b for geom_bond Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _cell.reciprocal_orthogonal_matrix Target id: _atom_sites_cartn_transform.mat_23 Target id: _exptl_crystal.colour Target id: _model_site.type_symbol Target id: _atom_site.fract_xyz Found explicit loop category alias: a for atom_site Target id: _space_group_symop.id Target id: _diffrn_orient_refln.hkl Found explicit loop category alias: a for diffrn_orient_refln Target id: _model_site.radius_bond Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _refln.sin_theta_over_lambda Found explicit loop category alias: r for refln Target id: _space_group_symop.r Target id: _refln.hkl Found explicit loop category alias: r for refln Target id: _cell.orthogonal_matrix Found explicit loop category alias: c for cell Target id: _refine_diff.density_rms Target id: _cell.convert_uij_to_betaij Found explicit loop category alias: c for cell Target id: geom_bond WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) dmin = ciffile['_geom.bond_distance_min'] __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for i in __loop_range1: rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for j in __loop_range2: if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: continue d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): continue __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) Target id: _atom_site_aniso.matrix_u Found explicit loop category alias: a for atom_site_aniso Target id: _refln.f_squared_calc Target id: _space_group_symop.t Target id: geom_torsion Syntax error at position 1410, line 170497 token =, value = Surrounding text: .atom_site_label_1 = m1.label .atom_site_label_2 *= m2.label .atom_site_label_3 = m3.label Syntax error in method for geom_torsion; leaving as is ("", 'SyntaxError()') File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py", line 1430, in transform_drel meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack tok = call_errorfunc(self.errorfunc, errtoken, self) File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc r = errorfunc(token) File "/build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py", line 579, in p_error raise SyntaxError None Target id: _refln.b_calc Target id: _refine_diff.density_min Target id: _cell.volume Found explicit loop category alias: c for cell Target id: _exptl_crystal.f_000 Target id: _refln.f_meas Target id: _atom_type_scat.cromer_mann_coeffs Found explicit loop category alias: t for atom_type_scat Target id: _model_site.adp_matrix_beta Found explicit loop category alias: m for model_site Set sub_subject to atom_site Set sub_subject to space_group_symop Target id: _refln.f_complex Found explicit loop category alias: r for refln Found category used as item tag: subscribing Set sub_subject to atom_type_scat Target id: _cell.reciprocal_length_a Target id: _reflns.limit_max Found explicit loop category alias: t for reflns Target id: _geom_hbond.distance_ha Found explicit loop category alias: g for geom_hbond Found category used as item tag: subscribing Set sub_subject to atom_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _refln.phase_calc Target id: _diffrn_refln.hkl Found explicit loop category alias: a for diffrn_refln Target id: _atom_sites_fract_transform.vector Found explicit loop category alias: t for atom_sites_fract_transform Target id: _diffrn_standard_refln.hkl Found explicit loop category alias: d for diffrn_standard_refln Target id: _cell.reciprocal_angle_gamma Found explicit loop category alias: c for cell Target id: _diffrn_reflns.limit_max Found explicit loop category alias: t for diffrn_reflns Target id: _refine_diff.density_max Target id: _atom_site_aniso.type_symbol Target id: geom_contact WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) __pyallitems = {'_model_site.symop', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.label', '_model_site.display_colour', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.type_symbol'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_model_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_model_site.symop"][__pi2]!='1_555': continue radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) label = ciffile["_model_site.label"][__pi2] __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range3: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) for i in range(drel_runtime.drel_dot(-1,2),2+1,1): for j in range(drel_runtime.drel_dot(-1,2),2+1,1): for k in range(drel_runtime.drel_dot(-1,2),2+1,1): tran = list( StarList([i,j,k])) bxyz = drel_runtime.drel_add(axyz,tran) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) if dradc: continue __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) Target id: _cell.reciprocal_length_c Target id: _refln.d_spacing Target id: _cell.reciprocal_vector_b Found explicit loop category alias: c for cell Target id: _cell.convert_uiso_to_uij Found explicit loop category alias: c for cell Target id: _refln.f_calc Target id: _cell.vector_a Target id: _space_group.crystal_system Target id: _cell.reciprocal_vector_c Found explicit loop category alias: c for cell Target id: _model_site.fract_xyz Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_site Target id: _atom_sites_cartn_transform.mat_33 Target id: _refln.form_factor_table Found explicit loop category alias: r for refln Target id: _atom_type.number_in_cell Found explicit loop category alias: t for atom_type Target id: _model_site.radius_contact Found explicit loop category alias: m for model_site Found category used as item tag: subscribing Set sub_subject to atom_type Target id: _cell.vector_c Target id: _atom_sites_cartn_transform.mat_32 Target id: atom_type WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) typelist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) if type not in typelist: typelist = drel_runtime.aug_append(typelist,type) for type in copy(typelist): __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) Target id: _display_colour.rgb Found explicit loop category alias: c for display_colour Target id: _atom_sites_cartn_transform.mat_12 Target id: _space_group_symop.rt Target id: _atom_sites_cartn_transform.mat_13 Target id: _atom_type.radius_contact Target id: _cell.reciprocal_vector_a Found explicit loop category alias: c for cell Target id: _atom_type_scat.dispersion_real Found explicit loop category alias: q for atom_type_scat Target id: _space_group.multiplicity Target id: _reflns.limit_min Found explicit loop category alias: t for reflns Target id: _space_group_symop.seitz_matrix Target id: _diffrn_reflns.limit_min Found explicit loop category alias: t for diffrn_reflns Target id: _refln.f_squared_meas_su Target id: _cell.metric_tensor Found explicit loop category alias: c for cell Target id: _atom_sites_cartn_transform.vector Target id: _cell.vector_b Target id: _atom_site_aniso.matrix_b Found explicit loop category alias: a for atom_site_aniso Target id: model_site Found category used as item tag: subscribing Set sub_subject to atom_type Found category used as item tag: subscribing Set sub_subject to atom_type WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) atomlist = list() __pyallitems = {'_atom_site.disorder_assembly', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.label_component_1', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site.attached_hydrogens', '_atom_site.label_component_6', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site.disorder_group', '_atom_site_aniso.U_13', '_atom_site.type_symbol', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_5', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.refinement_flags', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site.fract_z', '_atom_site.calc_flag', '_atom_site.constraints', '_atom_site.Cartn_z', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.B_equiv_geom_mean', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y_su', '_atom_site.label_component_3', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site_aniso.B_22', '_atom_site.Cartn_x', '_atom_site.fract_x_su', '_atom_site.tensor_beta', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site.label', '_atom_site.chemical_conn_number', '_atom_site_aniso.U_33_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_y_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_12', '_atom_site_aniso.U_12_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_11_su', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_z_su', '_atom_site.fract_xyz', '_atom_site.Cartn_x_su'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_atom_site.label'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: axyz = ciffile["_atom_site.fract_xyz"][__pi1] cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) molelist = list() dmin = ciffile['_geom.bond_distance_min'] m = 0 n = 0 for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): if m1!=0: continue m = drel_runtime.aug_add(m,1) n = drel_runtime.aug_add(n,1) molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) while True: connect = "no" for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): if m2!=m: continue for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_space_group_symop.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for ns in __loop_range2: axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) bxyz,tran = Closest( axyz,a2,ciffile) cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) def AtomType (s,ciffile): m = len( s) n = 1 if m>1 and s[1] not in '0123456789': n = 2 if m>2 and s[2] in '+-': n = 3 if m>3 and s[3] in '+-': n = 4 AtomType = s[0:n] return AtomType Set sub_subject to space_group_symop WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) def SymEquiv (c,x,ciffile): s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) return SymEquiv WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) def SeitzFromJones (j,ciffile): joneschrs = "123456xyz/,+- " s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') axis = 0 sign = 1 inum = 0 for i in range(0,numpy.subtract(len( j),1)+1,1): c = j[i] if c not in joneschrs: print( 'illegal char in symmetry xyz') if c==' ': continue if c==',': axis = drel_runtime.aug_add(axis,1) inum = 0 sign = 1 elif c=='+': sign = drel_runtime.drel_dot(+1,1) elif c=='-': sign = drel_runtime.drel_dot(-1,1) elif c=='x': s[axis,0] = sign elif c=='y': s[axis,1] = sign elif c=='z': s[axis,2] = sign else: if inum==0: m = int( c) if inum==1 and c!='/': print( 'illegal num in symmetry xyz') if inum==2: n = int( c) if n==5: print( 'illegal translation in symmetry xyz') s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] sign = 1 inum = drel_runtime.aug_add(inum,1) SeitzFromJones = s return SeitzFromJones WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) def SymKey (s,ciffile): if s=='.': n = 1 else: n = int( s[0]) SymKey = n return SymKey WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) def Closest (v,w,ciffile): d = numpy.subtract(v,w) t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) Closest = list( [drel_runtime.drel_add(v,t),t]) return Closest WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) def SymLat (s,ciffile): if s[0]==' ': v = StarList([5,5,5]) else: v = StarList([int( s[2]),int( s[3]),int( s[4])]) SymLat = numpy.subtract(v,5) return SymLat WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) def Symop (n,t,ciffile): d = drel_runtime.drel_add(t,5) Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) return Symop demo_dic0.1.1 is a DDLm dictionary Import mode All applied to following frames [] Loopable cats:['diffrn_scan_frame', 'array_intensities', 'axis', 'array_structure', 'diffrn_scan', 'simple_array_axis', 'scan_array_data', 'goniometer_axis', 'array_element_size', 'array_structure_list_axis', 'diffrn_data_frame', 'diffrn_radiation_wavelength', 'array_structure_list', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'diffrn_detector_axis', 'array_structure_list_section', 'diffrn_scan_simple', 'diffrn_detector_element', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_detector_monolithic', 'diffrn_scan_frame_axis', 'full_frame', 'diffrn_scan_axis', 'diffrn_measurement', 'diffrn_detector_monolithic_element', 'diffrn_detector', 'array_data', 'simple_data_axis', 'diffrn_radiation', 'detector_axis'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'simple_array_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'detector_axis': [['_detector_axis.id']]} Doing full dictionary initialisation Target id: _diffrn_scan_simple.axis_id Found explicit loop category alias: dss for diffrn_scan_simple Target id: diffrn_scan_frame WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) Target id: _diffrn_scan_frame.key Target id: _diffrn_scan_simple_frames.id Found explicit loop category alias: dssf for diffrn_scan_simple_frames Target id: _diffrn_scan.frame_id_start Found explicit loop category alias: ds for diffrn_scan Target id: _full_frame.id Target id: _diffrn_data_frame.key Found explicit loop category alias: ddf for diffrn_data_frame Target id: _axis.vector Target id: _axis.offset Target id: simple_array_axis WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) seen_sets = list() seen_axes = list() coupled_sets = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) else: coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) coupled_axes = list() __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) __pyallitems = {'_axis.rotation_axis', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset[2]', '_axis.offset_convention2', '_axis.vector[2]', '_axis.offset[1]', '_axis.system', '_axis.vector', '_axis.id', '_axis.equipment', '_axis.type', '_axis.offset[3]', '_axis.rotation', '_axis.offset', '_axis.key', '_axis.depends_on', '_axis.vector[1]', '_axis.equipment_component'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_axis.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) Target id: _axis.key Target id: scan_array_data WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) Target id: _axis.vector[3] Target id: _full_frame.scan_id Target id: _diffrn_data_frame.detector_element_key Target id: _diffrn_detector.number_of_elements Found explicit loop category alias: dd for diffrn_detector Target id: _diffrn_scan.number_of_scanned_axes Found explicit loop category alias: ds for diffrn_scan Target id: _axis.vector[1] Target id: _array_structure_list.id Target id: diffrn_scan_simple_frames WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) Target id: _simple_array_axis.offset_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector_convention2 Target id: _axis.offset_convention2 Target id: _diffrn_scan_axis.key Target id: _diffrn_detector_monolithic_element.key Target id: _simple_array_axis.vector_convention2 Found explicit loop category alias: saa for simple_array_axis Target id: _axis.vector[2] Target id: _full_frame.frame_id Target id: _array_structure_list_axis.id Target id: _scan_array_data.array_data Found explicit loop category alias: sad for scan_array_data Set sub_subject to diffrn_scan Set sub_subject to diffrn_scan_frame Set sub_subject to full_frame Set sub_subject to array_data Target id: array_data WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.binary_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_diffrn_scan_simple_frames.id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) Target id: _diffrn_detector_element.key Target id: simple_data_axis Set sub_subject to diffrn_scan Set sub_subject to full_frame Set sub_subject to diffrn_scan_simple WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_scan_array_data.scan_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range1 = range(len(ciffile[__pycitems[0]])) for __pi1 in __loop_range1: scan_id = ciffile["_scan_array_data.scan_id"][__pi1] one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') frame_key = StarList([scan_id,one_frame_id]) one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') maxprec = 0 __pyallitems = {'_array_structure_list.id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.precedence', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list.array_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range2 = range(len(ciffile[__pycitems[0]])) for __pi2 in __loop_range2: if ciffile["_array_structure_list.array_id"][__pi2]==one_array: setid = ciffile["_array_structure_list.axis_set_id"][__pi2] precedence = ciffile["_array_structure_list.precedence"][__pi2] maxprec = max( StarList([maxprec,precedence])) __pyallitems = {'_array_structure_list_axis.angle_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant'} print('names in cat = %s' % repr(__pyallitems)) __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('names in cat -> %s' % repr(__pycitems)) if len(__pycitems)==0: __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] print('After category creation, names in cat ->' + repr(__pycitems)) __loop_range3 = range(len(ciffile[__pycitems[0]])) for __pi3 in __loop_range3: if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) Target id: _diffrn_scan.number_of_detectors All recursive calls will set allow_defaults to False Recursion watch: call stack: ['_detector_axis.id'] Aliases for _detector_axis.id: [] **Now constructing category detector_axis using DDLm attributes** _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] Aliases for _axis.key: [] Executing function for _axis.key: _axis.id: is_value False provide_value True value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] Function passed variables 'goniometer_phi' 'goniometer' Function passed variables 'source' 'source' Function passed variables 'gravity' 'gravity' Function passed variables 'detector_z' 'detector' Function passed variables 'detector_y' 'detector' Function passed variables 'detector_x' 'detector' Function passed variables 'detector_pitch' 'detector' Function passed variables 'element_x' 'detector' Function passed variables 'element_y' 'detector' Adding _axis.key, found pre-existing names: ['_axis.vector[3]', '_axis.equipment', '_axis.type', '_axis.depends_on', '_axis.offset[1]', '_axis.id', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.vector[2]'] _axis.vector[3]: is_value False provide_value False value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _axis.key to derived value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Source dataname set: {'system', 'depends_on', 'key', 'offset', 'vector', 'equipment_component', 'id', 'offset_2', 'equipment', 'rotation_axis', 'offset_3', 'vector_2', 'vector_convention2', 'vector_3', 'vector_1', 'offset_1', 'rotation', 'offset_convention2', 'type'} Target dataname set: {'id', 'type', 'offset', 'vector', 'vector_convention2'} Projecting through following datanames from axis to detector_axis{'offset', 'vector', 'type', 'vector_convention2'} _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] Aliases for _axis.offset: [] Executing function for _axis.offset: _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] Function passed variables 0.0 0.0 0.0 Function passed variables 0.0 0.0 0.0 Function passed variables 0.0 0.0 0.0 Function passed variables 0.0 0.0 0.0 Function passed variables 0.0 0.0 0.0 Function passed variables 0.0 0.0 0.0 Function passed variables 0.0 0.0 0.0 Function passed variables -105.108 107.865 0.0 Function passed variables 0.0 0.0 0.0 Adding _axis.offset, found pre-existing names: ['_axis.key', '_axis.vector[3]', '_axis.equipment', '_axis.type', '_axis.depends_on', '_axis.offset[1]', '_axis.id', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.vector[2]'] _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _axis.offset to derived value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] Aliases for _axis.vector: [] Executing function for _axis.vector: _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] Function passed variables 1.0 0.0 0.0 Function passed variables 0.0 0.0 1.0 Function passed variables 0.0 -1.0 0.0 Function passed variables 0.0 0.0 -1.0 Function passed variables 0.0 1.0 0.0 Function passed variables 1.0 0.0 0.0 Function passed variables 0.0 1.0 0.0 Function passed variables 1.0 0.0 0.0 Function passed variables 0.0 1.0 0.0 Adding _axis.vector, found pre-existing names: ['_axis.offset', '_axis.key', '_axis.vector[3]', '_axis.equipment', '_axis.type', '_axis.depends_on', '_axis.offset[1]', '_axis.id', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.vector[2]'] _axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _axis.vector to derived value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] Aliases for _axis.vector_convention2: [] Executing function for _axis.vector_convention2: _axis.vector: is_value False provide_value True value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] Function passed variables array([1., 0., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([1., 0., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([0., 0., 1.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([0., 0., 1.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([ 0., -1., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([ 0., 0., -1.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([0., 1., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([0., 1., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([1., 0., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([1., 0., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([0., 1., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([0., 1., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([1., 0., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([1., 0., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Function passed variables array([0., 1., 0.]) Multiply -1 and 1 Multiply -1 and 1 Multiply array([0., 1., 0.]) and array([[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]]) Adding _axis.vector_convention2, found pre-existing names: ['_axis.vector', '_axis.offset', '_axis.key', '_axis.vector[3]', '_axis.equipment', '_axis.type', '_axis.depends_on', '_axis.offset[1]', '_axis.id', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.vector[2]'] _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] _axis.vector_convention2: is_value False provide_value False value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} Set _axis.vector_convention2 to derived value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] Adding _detector_axis.id, found pre-existing names: [] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.id'] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _detector_axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.offset']} Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id', '_detector_axis.offset'] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.offset', '_detector_axis.vector']} Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id', '_detector_axis.offset', '_detector_axis.vector'] _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] ok testAllChildren (TestPyCIFRW.DictTestCase) Test that we can pick up all children ... ok testCategoryRename (TestPyCIFRW.DictTestCase) Test that renaming a category works correctly ... Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.offset', '_detector_axis.vector', '_detector_axis.type']} Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.type', '_detector_axis.id', '_detector_axis.offset', '_detector_axis.vector'] _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.offset', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.offset', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.vector_convention2']} Fixing item order for ['_detector_axis.id'] **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]} Set _detector_axis.id to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} ok testChangeCategoryCategory (TestPyCIFRW.DictTestCase) Test that changing a category's category works ... ok testChangeItemCategory (TestPyCIFRW.DictTestCase) Test that changing an item's category works ... ok testChangeName (TestPyCIFRW.DictTestCase) Test that changing the object_id works ... ok testDanglerChildren (TestPyCIFRW.DictTestCase) Test that danglers are found when outputting ... ok testDanglers (TestPyCIFRW.DictTestCase) Test that we correctly locate missing categories ... ok testDeleteCategory (TestPyCIFRW.DictTestCase) test that we can delete whole categories ... ok testDeleteDefinition (TestPyCIFRW.DictTestCase) Test that we can delete a definition ... ok testFunnyLayout (TestPyCIFRW.DictTestCase) Test that having some of the data block at the end is OK ... Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} New name: _external_cat.junkjunk New name: _some_other_cat.more_junk Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code', 'some_other_cat', '_some_other_cat.more_junk', '_external_cat.junkjunk'] DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.08 is a DDLm dictionary ok testNewCategory (TestPyCIFRW.DictTestCase) Test that we can add a new category ... ok testNewDanglerCat (TestPyCIFRW.DictTestCase) Test that we can add a new category with external parent ... ok testNewDanglerDef (TestPyCIFRW.DictTestCase) Test that we can add a new definition with external category ... ok testNewDefinition (TestPyCIFRW.DictTestCase) Test that we can add a new definition ... ok testSemanticChildren (TestPyCIFRW.DictTestCase) Test that we can obtain the semantic children of a category ... ok testWriteDic (TestPyCIFRW.DictTestCase) Test that we can write a dictionary after adding a category ... ok testdot (TestPyCIFRW.DictTestCase) Make sure a single dot is skipped ... Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} New name: _external_cat.junkjunk DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} New name: _description.junkjunk Real name for new definition is _description.junkjunk DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} New name: _description.junkjunk Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', '_description.junkjunk', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code'] Writing DDL_DIC, All blocks output. DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} ok testnum_and_esd (TestPyCIFRW.DictTestCase) Test conversion of numbers with esds ... ok testTypeConstruct (TestPyCIFRW.FakeDicTestCase) ... ok testApostropheInOut (TestPyCIFRW.FileWriteTestCase) Test correct behaviour for values starting with apostrophes ... /usr/lib/python3.9/unittest/case.py:547: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> self.setUp() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testBadBeginning (TestPyCIFRW.FileWriteTestCase) Test that strings with forbidden beginnings round-trip OK ... ok testCopySaveFrame (TestPyCIFRW.FileWriteTestCase) Early implementations didn't copy the save frame properly ... ok testDupName (TestPyCIFRW.FileWriteTestCase) Test that duplicate blocknames are allowed in non-standard mode ... ok testEmptyDict (TestPyCIFRW.FileWriteTestCase) Test that a dictionary is processed correctly ... ok testEmptyStringInOut (TestPyCIFRW.FileWriteTestCase) An empty string is in fact kosher ... ok testFirstBlock (TestPyCIFRW.FileWriteTestCase) Test that first_block returns a block ... ok testGetLoopData (TestPyCIFRW.FileWriteTestCase) Test the get method for looped data ... ok testItemChange (TestPyCIFRW.FileWriteTestCase) Test that an item from in input file can be changed ... ok testLongStringInOut (TestPyCIFRW.FileWriteTestCase) Test writing long string in and out ... ok testLoopDataInOut (TestPyCIFRW.FileWriteTestCase) Test writing in and out loop data ... ok testLoopStringInOut (TestPyCIFRW.FileWriteTestCase) Test writing in and out string loop data ... ok testNumberInOut (TestPyCIFRW.FileWriteTestCase) Test writing number in and out ... ok testPermissiveRead (TestPyCIFRW.FileWriteTestCase) Test that stray latin-1 characters are accepted in permissive mode ... ok testPrefixProtocol (TestPyCIFRW.FileWriteTestCase) Test that pathological strings round-trip correctly ... /build/pycifrw-4znSu5/pycifrw-4.4.4/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> cif_as_text = open('tests/test.cif','r').read() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testSemiWhiteSpace (TestPyCIFRW.FileWriteTestCase) Test that white space in a semicolon string is preserved ... ok testStrayCharacter (TestPyCIFRW.FileWriteTestCase) Test that CIF1 fails with non-ASCII characters ... ok testStringInOut (TestPyCIFRW.FileWriteTestCase) Test writing short strings in and out ... ok testWrongLoop (TestPyCIFRW.FileWriteTestCase) Test derived from error observed during dREL testing ... ok testAuto (TestPyCIFRW.GrammarTestCase) Test that grammar is auto-detected ... 6:17: Trying to find one of data_value_1, start_sc_line > _item_3 [can_have_bracket_here_if_1.0] > ^ ok testCIF2 (TestPyCIFRW.GrammarTestCase) Read in a 2.0 conformant file ... ok testFlexCIF2 (TestPyCIFRW.GrammarTestCase) Test that CIF2 grammar is detected with flex tokenizer ... ok testFlexSTAR2 (TestPyCIFRW.GrammarTestCase) Read in a STAR2 conformant file with flex scanner ... ok testNew (TestPyCIFRW.GrammarTestCase) Read in a 1.0 conformant file with 1.1 grammar; should fail ... 6:17: Trying to find one of data_value_1, start_sc_line > _item_3 [can_have_bracket_here_if_1.0] > ^ ok testRoundTrip (TestPyCIFRW.GrammarTestCase) Read in STAR2, write out CIF2, read in and check ... ok testSTAR2 (TestPyCIFRW.GrammarTestCase) Read in a STAR2 conformant file ... ok testold (TestPyCIFRW.GrammarTestCase) Read in 1.0 conformant file; should not fail ... ok testAddLoopCaseReplaceColumn (TestPyCIFRW.LoopBlockTestCase) Test that a column is correctly replaced by AddToLoop ... ok testAddLoopLCaseReplaceColumn (TestPyCIFRW.LoopBlockTestCase) Duplicates an error where AddToLoop works incorrectly ... ok testAddPacket (TestPyCIFRW.LoopBlockTestCase) Test that we can add a packet ... ok testChangeOrder (TestPyCIFRW.LoopBlockTestCase) We move some stuff around ... ok testCompoundKeyPacket (TestPyCIFRW.LoopBlockTestCase) Test that a compound key can also be used ... ok testGetLoopCase (TestPyCIFRW.LoopBlockTestCase) Check that getloop works for any case ... ok testGetOrder (TestPyCIFRW.LoopBlockTestCase) Test that the correct order value is returned ... ok testIteration (TestPyCIFRW.LoopBlockTestCase) We create an iterator and iterate ... ok testKeyPacket (TestPyCIFRW.LoopBlockTestCase) Test that a packet can be returned by key value ... ok testLoop (TestPyCIFRW.LoopBlockTestCase) Check GetLoop returns values and names in matching order ... ok testLoopCharCase (TestPyCIFRW.LoopBlockTestCase) Test that upper/lower case names in loops works correctly ... ok testLoopOutputOrder (TestPyCIFRW.LoopBlockTestCase) Check that an item placed in a loop no longer appears in the output order ... ok testLoopify (TestPyCIFRW.LoopBlockTestCase) Test changing unlooped data to looped data ... ok testLoopifyCif (TestPyCIFRW.LoopBlockTestCase) Test changing unlooped data to looped data does ... ok testPacketAttr (TestPyCIFRW.LoopBlockTestCase) Test that packets have attributes ... ok testPacketContents (TestPyCIFRW.LoopBlockTestCase) Test that body of packet is filled in as well ... ok testPacketMerge (TestPyCIFRW.LoopBlockTestCase) Test that a packet can be merged with another packet ... ok testRemovePacket (TestPyCIFRW.LoopBlockTestCase) Test that removing a packet works properly ... ok testReplaceOrder (TestPyCIFRW.LoopBlockTestCase) Test that a replaced item is at the same position it ... ok testChangeParent (TestPyCIFRW.ParentChildTestCase) Test that a duplicated save frame is OK if the duplicate name is a data block ... ok testGetChildren (TestPyCIFRW.ParentChildTestCase) Test that our child blocks are constructed correctly ... ok testGetChildrenwithParent (TestPyCIFRW.ParentChildTestCase) Test that the parent is included if necessary ... ok testGetParent (TestPyCIFRW.ParentChildTestCase) Check that parent is correctly identified ... ok testGoodRead (TestPyCIFRW.ParentChildTestCase) Check that there is a top level block ... ok testRename1 (TestPyCIFRW.ParentChildTestCase) Test that re-identifying a datablock works ... ok testRename2 (TestPyCIFRW.ParentChildTestCase) Test that renamng a block works ... ok testSetParent (TestPyCIFRW.ParentChildTestCase) Test that the parent is correctly set ... ok testUnlock (TestPyCIFRW.ParentChildTestCase) Test that unlocking will change overwrite flag ... ok testLong (TestPyCIFRW.SimpleWriteTestCase) Check that a long integer is acceptable in Python 2 ... ok testNDString (TestPyCIFRW.SimpleWriteTestCase) Check that a string containing square brackets is properly quoted for CIF2.0 ... /build/pycifrw-4znSu5/pycifrw-4.4.4/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> open(self.testfile,"w").write(self.cf.WriteOut()) ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testNumpyArray (TestPyCIFRW.SimpleWriteTestCase) Check that an array can be output properly ... /build/pycifrw-4znSu5/pycifrw-4.4.4/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> open(self.testfile,"w").write(self.cf.WriteOut()) ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testNumpyLoop (TestPyCIFRW.SimpleWriteTestCase) Check that an array in a loop can be output properly ... /build/pycifrw-4znSu5/pycifrw-4.4.4/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> open(self.testfile,"w").write(self.cf.WriteOut()) ResourceWarning: Enable tracemalloc to get the object allocation traceback Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} DDL_DIC3.11.05 is a DDLm dictionary Loopable cats:['enumeration_default', 'enumeration_set', 'dictionary_audit', 'dictionary_xref', 'dictionary_valid', 'method', 'description_example', 'alias', 'category_key'] Expansion list:{} Expansion cat/obj values: {} Keys for categories{'enumeration_default': [['_enumeration_default.index']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] WARNING: ValidCifFile will be removed in the next release. anbf_novel1.0 is a DDL1 dictionary 1 invalid items found Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). Writing Testblock, All blocks output. Writing tough_one, Found line folded string for prefixing... All blocks output. Found prefix CIF:> Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Testblock, All blocks output. Writing Test, All blocks output. loop_ _Item_Name_1 _item_name#2 _item_%$#3 1 'hello' 15.462 2 'good_bye' -99.34 3 'a space' 10804 4 '# 4' 0.0001 _non_loop_item 'Non loop string item' _number_item 15.65 _planet 'Saturn' _satellite 'Titan' _rings 'True' loop_ _ck_1 _Ck_2 _stuff '1' 'ho' 'Q' '1' 'ho' 'W' '1' 'ho' 'E' '2' 'ho' 'R' '2' 'ho' 'T' '2' 'ho' 'Y' '3' 'ho' 'U' '3' 'ho' 'I' '3' 'ho' 'O' Compound keyed packet: ['2', 'b', 'Y'] Keyed packet: [2, 'good_bye', -99.34] Test pack: [1, 'hello', 15.462] Test pack: [2, 'good_bye', -99.34] Test pack: [3, 'a space', 10804] Test pack: [4, '# 4', 0.0001] Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] Before packet removal loop_ _Item_Name_1 _item_name#2 _item_%$#3 1 'hello' 15.462 2 'good_bye' -99.34 3 'a space' 10804 4 '# 4' 0.0001 _non_loop_item 'Non loop string item' _number_item 15.65 _planet 'Saturn' _satellite 'Titan' _rings 'True' loop_ _ck_1 _Ck_2 _stuff '1' 'r' 'Q' '1' 'g' 'W' '1' 'b' 'E' '2' 'r' 'R' '2' 'g' 'T' '2' 'b' 'Y' '3' 'r' 'U' '3' 'g' 'I' '3' 'b' 'O' After packet 3 removal: Keyed packet: [2, 'good_bye', -99.34] Keyed packet: [4, '# 4', 0.0001] After packet removal: loop_ _Item_Name_1 _item_name#2 _item_%$#3 1 'hello' 15.462 2 'good_bye' -99.34 4 '# 4' 0.0001 _non_loop_item 'Non loop string item' _number_item 15.65 _planet 'Saturn' _satellite 'Titan' _rings 'True' loop_ _ck_1 _Ck_2 _stuff '1' 'r' 'Q' '1' 'g' 'W' '1' 'b' 'E' '2' 'r' 'R' '2' 'g' 'T' '2' 'b' 'Y' '3' 'r' 'U' '3' 'g' 'I' '3' 'b' 'O' Writing Toplevel, All blocks output. ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving and # transmission. # # For information on this file format, follow the CIF links at # http://www.iucr.org ########################################################################## data_Toplevel save_1 _s1_item1 b save_ save_12 _s12_item1 c save_ save_13 _s13_item1 d save_ save_2 _s2_item1 f save_ save_21 _s21_item1 g save_ save_211 _s211_item1 h save_ save_212 _s212_item1 i save_ save_22 _s22_item1 j save_ save_toplevel _item_1 k save_ _item_1 a _item_2 e Writing testblock, All blocks output. Writing testblock, All blocks output. vector is ['1', '2', '3'] Writing testblock, All blocks output. ok testTripleApostropheCase (TestPyCIFRW.SyntaxErrorTestCase) ... 3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading > _item_1 ''' ''' ''' > ^ ok testTripleQuoteCase (TestPyCIFRW.SyntaxErrorTestCase) ... 3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading > _item_1 """ """ """ > ^ ok testStringInput (TestPyCIFRW.TemplateTestCase) Test that it works when passed a stringIO object ... /build/pycifrw-4znSu5/pycifrw-4.4.4/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> s = open("tests/cif_template.cif","r").read() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testTemplateInput (TestPyCIFRW.TemplateTestCase) Test that an output template is successfully input ... /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> template_string = open(template_file).read() ResourceWarning: Enable tracemalloc to get the object allocation traceback ok testTemplateOutputOrder (TestPyCIFRW.TemplateTestCase) Test that items are output in the correct order ... ok ---------------------------------------------------------------------- Ran 182 tests in 265.189s OK (skipped=1, expected failures=2) vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] next end 1 next end 78 Start 11, last_end 1 _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} Start 29, last_end 1 _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} next end 1 next end 78 Start 11, last_end 1 _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} Start 29, last_end 1 _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} next end 1 next end 78 Start 11, last_end 1 _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} Start 29, last_end 1 _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} Writing test, All blocks output. make[1]: Leaving directory '/build/pycifrw-4znSu5/pycifrw-4.4.4' create-stamp debian/debhelper-build-stamp fakeroot debian/rules binary-arch dh binary-arch --with python3 --buildsystem=pybuild dh_testroot -a -O--buildsystem=pybuild dh_prep -a -O--buildsystem=pybuild dh_auto_install --destdir=debian/python3-pycifrw/ -a -O--buildsystem=pybuild I: pybuild base:237: /usr/bin/python3.10 setup.py install --root /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw running install /usr/lib/python3/dist-packages/setuptools/command/install.py:34: SetuptoolsDeprecationWarning: setup.py install is deprecated. Use build and pip and other standards-based tools. warnings.warn( running build running build_py running build_ext running install_lib creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10 creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/__init__.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/CifFile_module.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/yapps3_compiled_rt.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/YappsStarParser_1_1.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/YappsStarParser_1_0.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/YappsStarParser_STAR2.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/YappsStarParser_2_0.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/StarFile.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/TypeContentsParser.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/__init__.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_ast_yacc.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_lex.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/py_from_ast.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/drel_runtime.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/__pycache__/__init__.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/__pycache__/drel_runtime.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/__pycache__/drel_ast_yacc.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/__pycache__/drel_lex.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/__pycache__/py_from_ast.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/parser.out -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/drel/parsetab.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/StarScan.cpython-310-x86_64-linux-gnu.so -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/__pycache__/__init__.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/__pycache__/StarFile.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/__pycache__/CifFile_module.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/__pycache__/YappsStarParser_1_1.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/__pycache__/yapps3_compiled_rt.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/__pycache__/YappsStarParser_1_0.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/__pycache__/YappsStarParser_2_0.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/__pycache__/YappsStarParser_STAR2.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.10_pycifrw/build/CifFile/__pycache__/TypeContentsParser.cpython-310.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/__pycache__ byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/__init__.py to __init__.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/CifFile_module.py to CifFile_module.cpython-310.pyc /usr/lib/python3.10/dist-packages/CifFile/CifFile_module.py:356: SyntaxWarning: "is not" with a literal. Did you mean "!="? byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/yapps3_compiled_rt.py to yapps3_compiled_rt.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/YappsStarParser_1_1.py to YappsStarParser_1_1.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/YappsStarParser_1_0.py to YappsStarParser_1_0.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/YappsStarParser_STAR2.py to YappsStarParser_STAR2.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/YappsStarParser_2_0.py to YappsStarParser_2_0.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/StarFile.py to StarFile.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/TypeContentsParser.py to TypeContentsParser.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel/__init__.py to __init__.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel/drel_ast_yacc.py to drel_ast_yacc.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel/drel_lex.py to drel_lex.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel/py_from_ast.py to py_from_ast.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel/drel_runtime.py to drel_runtime.cpython-310.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/CifFile/drel/parsetab.py to parsetab.cpython-310.pyc running install_egg_info running egg_info writing PyCifRW.egg-info/PKG-INFO writing dependency_links to PyCifRW.egg-info/dependency_links.txt writing top-level names to PyCifRW.egg-info/top_level.txt reading manifest file 'PyCifRW.egg-info/SOURCES.txt' reading manifest template 'MANIFEST.in' warning: no files found matching 'src/Changelog' warning: no files found matching 'docs/*.html' warning: no files found matching 'docs/CifFile/*.html' adding license file 'LICENSE' writing manifest file 'PyCifRW.egg-info/SOURCES.txt' Copying PyCifRW.egg-info to /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.10/dist-packages/PyCifRW-4.4.4.egg-info Skipping SOURCES.txt running install_scripts I: pybuild base:237: /usr/bin/python3 setup.py install --root /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw running install /usr/lib/python3/dist-packages/setuptools/command/install.py:34: SetuptoolsDeprecationWarning: setup.py install is deprecated. Use build and pip and other standards-based tools. warnings.warn( running build running build_py running build_ext running install_lib creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9 creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__init__.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/CifFile_module.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/yapps3_compiled_rt.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/YappsStarParser_1_1.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/YappsStarParser_1_0.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/YappsStarParser_STAR2.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/YappsStarParser_2_0.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/StarFile.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/TypeContentsParser.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/__init__.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_ast_yacc.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_lex.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/py_from_ast.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/drel_runtime.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/__pycache__/__init__.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/__pycache__/drel_runtime.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/__pycache__/drel_ast_yacc.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/__pycache__/drel_lex.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/__pycache__/py_from_ast.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/parser.out -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/drel/parsetab.py -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/StarScan.cpython-39-x86_64-linux-gnu.so -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile creating /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/__init__.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/StarFile.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/CifFile_module.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/YappsStarParser_1_1.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/yapps3_compiled_rt.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/YappsStarParser_1_0.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/YappsStarParser_2_0.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/YappsStarParser_STAR2.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__ copying /build/pycifrw-4znSu5/pycifrw-4.4.4/.pybuild/cpython3_3.9_pycifrw/build/CifFile/__pycache__/TypeContentsParser.cpython-39.pyc -> /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__pycache__ byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/__init__.py to __init__.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/CifFile_module.py to CifFile_module.cpython-39.pyc /usr/lib/python3.9/dist-packages/CifFile/CifFile_module.py:356: SyntaxWarning: "is not" with a literal. Did you mean "!="? byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/yapps3_compiled_rt.py to yapps3_compiled_rt.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/YappsStarParser_1_1.py to YappsStarParser_1_1.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/YappsStarParser_1_0.py to YappsStarParser_1_0.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/YappsStarParser_STAR2.py to YappsStarParser_STAR2.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/YappsStarParser_2_0.py to YappsStarParser_2_0.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/StarFile.py to StarFile.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/TypeContentsParser.py to TypeContentsParser.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/__init__.py to __init__.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/drel_ast_yacc.py to drel_ast_yacc.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/drel_lex.py to drel_lex.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/py_from_ast.py to py_from_ast.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/drel_runtime.py to drel_runtime.cpython-39.pyc byte-compiling /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/CifFile/drel/parsetab.py to parsetab.cpython-39.pyc running install_egg_info running egg_info writing PyCifRW.egg-info/PKG-INFO writing dependency_links to PyCifRW.egg-info/dependency_links.txt writing top-level names to PyCifRW.egg-info/top_level.txt reading manifest file 'PyCifRW.egg-info/SOURCES.txt' reading manifest template 'MANIFEST.in' warning: no files found matching 'src/Changelog' warning: no files found matching 'docs/*.html' warning: no files found matching 'docs/CifFile/*.html' adding license file 'LICENSE' writing manifest file 'PyCifRW.egg-info/SOURCES.txt' Copying PyCifRW.egg-info to /build/pycifrw-4znSu5/pycifrw-4.4.4/debian/python3-pycifrw/usr/lib/python3.9/dist-packages/PyCifRW-4.4.4.egg-info Skipping SOURCES.txt running install_scripts dh_installdocs -a -O--buildsystem=pybuild debian/rules override_dh_installchangelogs make[1]: Entering directory '/build/pycifrw-4znSu5/pycifrw-4.4.4' dh_installchangelogs RELEASENOTES make[1]: Leaving directory '/build/pycifrw-4znSu5/pycifrw-4.4.4' dh_python3 -a -O--buildsystem=pybuild dh_installsystemduser -a -O--buildsystem=pybuild dh_perl -a -O--buildsystem=pybuild dh_link -a -O--buildsystem=pybuild dh_strip_nondeterminism -a -O--buildsystem=pybuild dh_compress -a -O--buildsystem=pybuild dh_fixperms -a -O--buildsystem=pybuild dh_missing -a -O--buildsystem=pybuild dh_dwz -a -O--buildsystem=pybuild dh_strip -a -O--buildsystem=pybuild dh_makeshlibs -a -O--buildsystem=pybuild dh_shlibdeps -a -O--buildsystem=pybuild dh_installdeb -a -O--buildsystem=pybuild dh_gencontrol -a -O--buildsystem=pybuild dpkg-gencontrol: warning: package python3-pycifrw: substitution variable ${python3:Versions} unused, but is defined dpkg-gencontrol: warning: package python3-pycifrw: substitution variable ${python3:Versions} unused, but is defined dh_md5sums -a -O--buildsystem=pybuild dh_builddeb -a -O--buildsystem=pybuild dpkg-deb: building package 'python3-pycifrw-dbgsym' in '../python3-pycifrw-dbgsym_4.4.4-1_amd64.deb'. dpkg-deb: building package 'python3-pycifrw' in '../python3-pycifrw_4.4.4-1_amd64.deb'. dpkg-genbuildinfo --build=any -O../pycifrw_4.4.4-1_amd64.buildinfo dpkg-genchanges --build=any -O../pycifrw_4.4.4-1_amd64.changes dpkg-genchanges: info: binary-only arch-specific upload (source code and arch-indep packages not included) dpkg-source --after-build . dpkg-source: info: using options from pycifrw-4.4.4/debian/source/options: --extend-diff-ignore=^[^/]*[.]egg-info/ dpkg-buildpackage: info: binary-only upload (no source included) I: running special hook: sync-out /build/pycifrw-4znSu5 /tmp/pycifrw-4.4.4-13rd04zbp I: cleaning package lists and apt cache... I: creating tarball... I: done I: removing tempdir /tmp/mmdebstrap.GH9LLTTw0V... I: success in 2126.0266 seconds md5: python3-pycifrw-dbgsym_4.4.4-1_amd64.deb: OK md5: python3-pycifrw_4.4.4-1_amd64.deb: OK sha1: python3-pycifrw-dbgsym_4.4.4-1_amd64.deb: OK sha1: python3-pycifrw_4.4.4-1_amd64.deb: OK sha256: python3-pycifrw-dbgsym_4.4.4-1_amd64.deb: OK sha256: python3-pycifrw_4.4.4-1_amd64.deb: OK Checksums: OK